From 3ca33f791001786683e6b75da9a35307a2201e98 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Mon, 24 Mar 2025 21:08:27 -0700 Subject: [PATCH 01/25] feat: add reusable/material schemas --- .../core/reusable/material/repetitions.json | 18 ++++++++++ .../material/slab/miller_indices.json | 16 +++++++++ .../reusable/material/slab/thickness.json | 9 +++++ .../core/reusable/material/slab/vacuum.json | 9 +++++ .../material/supercell_matrix_2d.json | 21 ++++++++++++ .../material/supercell_matrix_3d.json | 34 +++++++++++++++++++ 6 files changed, 107 insertions(+) create mode 100644 schema/core/reusable/material/repetitions.json create mode 100644 schema/core/reusable/material/slab/miller_indices.json create mode 100644 schema/core/reusable/material/slab/thickness.json create mode 100644 schema/core/reusable/material/slab/vacuum.json create mode 100644 schema/core/reusable/material/supercell_matrix_2d.json create mode 100644 schema/core/reusable/material/supercell_matrix_3d.json diff --git a/schema/core/reusable/material/repetitions.json b/schema/core/reusable/material/repetitions.json new file mode 100644 index 000000000..1e47d9867 --- /dev/null +++ b/schema/core/reusable/material/repetitions.json @@ -0,0 +1,18 @@ +{ + "$id": "primitive/crystal/repetitions", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Crystal Repetitions", + "description": "Number of unit cells to repeat in each direction for a crystal structure", + "type": "array", + "items": { + "type": "integer", + "minimum": 1 + }, + "minItems": 3, + "maxItems": 3, + "default": [ + 1, + 1, + 1 + ] +} diff --git a/schema/core/reusable/material/slab/miller_indices.json b/schema/core/reusable/material/slab/miller_indices.json new file mode 100644 index 000000000..9b50a7bfa --- /dev/null +++ b/schema/core/reusable/material/slab/miller_indices.json @@ -0,0 +1,16 @@ +{ + "$id": "reusable/materials/miller_indices", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Miller Indices", + "description": "Miller indices for crystallographic plane designation", + "allOf": [ + { + "$ref": "../../../abstract/vector.json" + } + ], + "default": [ + 0, + 0, + 1 + ] +} diff --git a/schema/core/reusable/material/slab/thickness.json b/schema/core/reusable/material/slab/thickness.json new file mode 100644 index 000000000..1ce90f31e --- /dev/null +++ b/schema/core/reusable/material/slab/thickness.json @@ -0,0 +1,9 @@ +{ + "$id": "primitive/crystal/slab/thickness", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Thickness", + "description": "Number of atomic layers in a structural component", + "type": "integer", + "minimum": 1, + "default": 1 +} diff --git a/schema/core/reusable/material/slab/vacuum.json b/schema/core/reusable/material/slab/vacuum.json new file mode 100644 index 000000000..5fb320479 --- /dev/null +++ b/schema/core/reusable/material/slab/vacuum.json @@ -0,0 +1,9 @@ +{ + "$id": "primitive/crystal/slab/vacuum", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0.0, + "default": 5.0 +} diff --git a/schema/core/reusable/material/supercell_matrix_2d.json b/schema/core/reusable/material/supercell_matrix_2d.json new file mode 100644 index 000000000..2f2d64092 --- /dev/null +++ b/schema/core/reusable/material/supercell_matrix_2d.json @@ -0,0 +1,21 @@ +{ + "$id": "primitive/crystal/supercell_matrix_2d", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Supercell Matrix 2D", + "description": "Supercell matrix for xy plane transformations", + "type": "array", + "items": { + "type": "array", + "items": { + "type": "integer" + }, + "minItems": 2, + "maxItems": 2 + }, + "minItems": 2, + "maxItems": 2, + "default": [ + [1, 0], + [0, 1] + ] +} diff --git a/schema/core/reusable/material/supercell_matrix_3d.json b/schema/core/reusable/material/supercell_matrix_3d.json new file mode 100644 index 000000000..c01bcc915 --- /dev/null +++ b/schema/core/reusable/material/supercell_matrix_3d.json @@ -0,0 +1,34 @@ +{ + "$id": "primitive/crystal/supercell_matrix_3d", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Supercell Matrix 3D", + "description": "3x3 matrix of integers for transforming a unit cell into a supercell", + "type": "array", + "items": { + "type": "array", + "items": { + "type": "integer" + }, + "minItems": 3, + "maxItems": 3 + }, + "minItems": 3, + "maxItems": 3, + "default": [ + [ + 1, + 0, + 0 + ], + [ + 0, + 1, + 0 + ], + [ + 0, + 0, + 1 + ] + ] +} From 34ea4a900e8f14a4592221598c365f5ccdd12061 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Mon, 24 Mar 2025 21:27:51 -0700 Subject: [PATCH 02/25] update: fix ids --- .../core/reusable/material/repetitions.json | 2 +- .../material/slab/miller_indices.json | 2 +- .../reusable/material/slab/termination.json | 20 +++++++++++++++++++ .../reusable/material/slab/thickness.json | 2 +- .../core/reusable/material/slab/vacuum.json | 2 +- .../material/supercell_matrix_2d.json | 2 +- .../material/supercell_matrix_3d.json | 2 +- 7 files changed, 26 insertions(+), 6 deletions(-) create mode 100644 schema/core/reusable/material/slab/termination.json diff --git a/schema/core/reusable/material/repetitions.json b/schema/core/reusable/material/repetitions.json index 1e47d9867..d3694a788 100644 --- a/schema/core/reusable/material/repetitions.json +++ b/schema/core/reusable/material/repetitions.json @@ -1,5 +1,5 @@ { - "$id": "primitive/crystal/repetitions", + "$id": "reusable/material/slab/repetitions", "$schema": "http://json-schema.org/draft-07/schema#", "title": "Crystal Repetitions", "description": "Number of unit cells to repeat in each direction for a crystal structure", diff --git a/schema/core/reusable/material/slab/miller_indices.json b/schema/core/reusable/material/slab/miller_indices.json index 9b50a7bfa..2afb65cda 100644 --- a/schema/core/reusable/material/slab/miller_indices.json +++ b/schema/core/reusable/material/slab/miller_indices.json @@ -1,5 +1,5 @@ { - "$id": "reusable/materials/miller_indices", + "$id": "reusable/material/slab/miller-indices", "$schema": "http://json-schema.org/draft-07/schema#", "title": "Miller Indices", "description": "Miller indices for crystallographic plane designation", diff --git a/schema/core/reusable/material/slab/termination.json b/schema/core/reusable/material/slab/termination.json new file mode 100644 index 000000000..a57aa88a7 --- /dev/null +++ b/schema/core/reusable/material/slab/termination.json @@ -0,0 +1,20 @@ +{ + "$id": "reusable/material/slab/termination", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Termination", + "description": "Defines a specific termination of a slab", + "type": "object", + "required": ["chemical_elements", "space_group_symmetry_label"], + "properties": { + "chemical_elements": { + "title": "Chemical Elements", + "description": "Chemical elements at the termination", + "type": "string" + }, + "space_group_symmetry_label": { + "title": "Space Group Symmetry Label", + "description": "Space group symmetry designation for the termination", + "type": "string" + } + } +} diff --git a/schema/core/reusable/material/slab/thickness.json b/schema/core/reusable/material/slab/thickness.json index 1ce90f31e..9a7c7ce9d 100644 --- a/schema/core/reusable/material/slab/thickness.json +++ b/schema/core/reusable/material/slab/thickness.json @@ -1,5 +1,5 @@ { - "$id": "primitive/crystal/slab/thickness", + "$id": "reusable/material/slab/thickness", "$schema": "http://json-schema.org/draft-07/schema#", "title": "Thickness", "description": "Number of atomic layers in a structural component", diff --git a/schema/core/reusable/material/slab/vacuum.json b/schema/core/reusable/material/slab/vacuum.json index 5fb320479..116ef6c60 100644 --- a/schema/core/reusable/material/slab/vacuum.json +++ b/schema/core/reusable/material/slab/vacuum.json @@ -1,5 +1,5 @@ { - "$id": "primitive/crystal/slab/vacuum", + "$id": "reusable/material/slab/vacuum", "$schema": "http://json-schema.org/draft-07/schema#", "title": "Vacuum", "description": "Vacuum thickness in Angstroms", diff --git a/schema/core/reusable/material/supercell_matrix_2d.json b/schema/core/reusable/material/supercell_matrix_2d.json index 2f2d64092..fba09e58f 100644 --- a/schema/core/reusable/material/supercell_matrix_2d.json +++ b/schema/core/reusable/material/supercell_matrix_2d.json @@ -1,5 +1,5 @@ { - "$id": "primitive/crystal/supercell_matrix_2d", + "$id": "reusable/material/supercell_matrix_2d", "$schema": "http://json-schema.org/draft-07/schema#", "title": "Supercell Matrix 2D", "description": "Supercell matrix for xy plane transformations", diff --git a/schema/core/reusable/material/supercell_matrix_3d.json b/schema/core/reusable/material/supercell_matrix_3d.json index c01bcc915..d4e8dd3c9 100644 --- a/schema/core/reusable/material/supercell_matrix_3d.json +++ b/schema/core/reusable/material/supercell_matrix_3d.json @@ -1,5 +1,5 @@ { - "$id": "primitive/crystal/supercell_matrix_3d", + "$id": "reusable/material/supercell_matrix_3d", "$schema": "http://json-schema.org/draft-07/schema#", "title": "Supercell Matrix 3D", "description": "3x3 matrix of integers for transforming a unit cell into a supercell", From 396d33218232538856d73c25d482975764e37f6c Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Mon, 24 Mar 2025 21:30:28 -0700 Subject: [PATCH 03/25] feat: add single material schemas --- .../two_dimensional/slab/configuration.json | 43 ++++++++++++++++ .../nanoparticle/ase_based/configuration.json | 36 ++++++++++++++ .../nanoparticle/base_configuration.json | 20 ++++++++ .../slab_based/configuration.json | 24 +++++++++ .../sphere_based/configuration.json | 20 ++++++++ .../nanoribbon/configuration.json | 49 +++++++++++++++++++ 6 files changed, 192 insertions(+) create mode 100644 schema/materials_category/single_material/two_dimensional/slab/configuration.json create mode 100644 schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json create mode 100644 schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json create mode 100644 schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json create mode 100644 schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json create mode 100644 schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json diff --git a/schema/materials_category/single_material/two_dimensional/slab/configuration.json b/schema/materials_category/single_material/two_dimensional/slab/configuration.json new file mode 100644 index 000000000..4b32d8dff --- /dev/null +++ b/schema/materials_category/single_material/two_dimensional/slab/configuration.json @@ -0,0 +1,43 @@ +{ + "$id": "materials-category/single-material/two-dimensional/slab/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "SlabConfiguration", + "description": "Configuration for creating a slab from a bulk material", + "type": "object", + "required": ["bulk"], + "properties": { + "bulk": { + "$ref": "../../../../material.json" + }, + "miller_indices": { + "$ref": "../../../../core/reusable/material/slab/miller_indices.json" + }, + "thickness": { + "$ref": "../../../../core/reusable/material/slab/thickness.json" + }, + "vacuum": { + "$ref": "../../../../core/reusable/material/slab/vacuum.json" + }, + "xy_supercell_matrix": { + "$ref": "../../../../core/reusable/material/supercell_matrix_2d.json" + }, + "use_conventional_cell": { + "title": "Use Conventional Cell", + "description": "Whether to use conventional cell", + "type": "boolean", + "default": true + }, + "use_orthogonal_z": { + "title": "Use Orthogonal Z", + "description": "Whether to make z-axis orthogonal", + "type": "boolean", + "default": false + }, + "make_primitive": { + "title": "Make Primitive", + "description": "Whether to make the slab primitive", + "type": "boolean", + "default": false + } + } +} diff --git a/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json b/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json new file mode 100644 index 000000000..15a6b8a3b --- /dev/null +++ b/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json @@ -0,0 +1,36 @@ +{ + "$id": "materials-category/single-material/zero-dimensional/nanoparticle/ase-based/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "ASE-Based Nanoparticle Configuration", + "description": "Configuration for nanoparticles created using ASE constructors", + "type": "object", + "allOf": [ + { + "$ref": "../base_configuration.json" + } + ], + "required": [ + "shape" + ], + "properties": { + "shape": { + "description": "Enum for supported nanoparticle shapes", + "type": "string", + "enum": [ + "icosahedron", + "octahedron", + "decahedron", + "simple_cubic", + "face_centered_cubic", + "body_centered_cubic", + "hexagonal_closed_packed", + "wulff_construction" + ] + }, + "parameters": { + "description": "Shape-specific parameters to pass to the ASE constructor", + "type": "object", + "additionalProperties": true + } + } +} diff --git a/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json b/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json new file mode 100644 index 000000000..baf0bc19a --- /dev/null +++ b/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json @@ -0,0 +1,20 @@ +{ + "$id": "materials-category/single-material/zero-dimensional/nanoparticle/base-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Base Nanoparticle Configuration", + "description": "Base configuration for all nanoparticle types", + "type": "object", + "required": ["material"], + "properties": { + "material": { + "description": "The base material for the nanoparticle", + "$ref": "../../../../material.json" + }, + "vacuum_padding": { + "description": "Vacuum padding around the nanoparticle in Angstroms", + "type": "number", + "minimum": 0, + "default": 10.0 + } + } +} diff --git a/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json b/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json new file mode 100644 index 000000000..299d15c13 --- /dev/null +++ b/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json @@ -0,0 +1,24 @@ +{ + "$id": "materials-category/single-material/zero-dimensional/nanoparticle/slab-based/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab-Based Nanoparticle Configuration", + "description": "Configuration for nanoparticles created by filtering slabs", + "type": "object", + "allOf": [ + { + "$ref": "../base_configuration.json" + } + ], + "properties": { + "supercell_size": { + "description": "Size of the supercell in the xy-plane", + "type": "integer", + "minimum": 1, + "default": 1 + }, + "orientation_z": { + "description": "Orientation of the crystallographic axis in the z-direction", + "$ref": "../../../../../core/reusable/material/slab/miller_indices.json" + } + } +} diff --git a/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json b/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json new file mode 100644 index 000000000..0593a499c --- /dev/null +++ b/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json @@ -0,0 +1,20 @@ +{ + "$id": "materials-category/single-material/zero-dimensional/nanoparticle/sphere-based/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Sphere Slab-Based Nanoparticle Configuration", + "description": "Configuration for spherical nanoparticles created from slabs", + "type": "object", + "allOf": [ + { + "$ref": "../slab_based/configuration.json" + } + ], + "properties": { + "radius": { + "description": "Radius of the spherical nanoparticle in Angstroms", + "type": "number", + "minimum": 0, + "default": 5.0 + } + } +} diff --git a/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json b/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json new file mode 100644 index 000000000..8561ad665 --- /dev/null +++ b/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json @@ -0,0 +1,49 @@ +{ + "$id": "materials-category/single-material/zero-dimensional/nanoribbon/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "NanoRibbon Configuration", + "description": "Configuration for building a nanoribbon from a material", + "type": "object", + "required": [ + "material", + "width", + "length" + ], + "properties": { + "material": { + "description": "The material to build the nanoribbon from", + "$ref": "../../../../material.json" + }, + "width": { + "description": "The width of the nanoribbon in number of unit cells", + "type": "integer", + "minimum": 1 + }, + "length": { + "description": "The length of the nanoribbon in number of unit cells", + "type": "integer", + "minimum": 1 + }, + "vacuum_width": { + "description": "The width of the vacuum region in number of unit cells", + "type": "integer", + "minimum": 0, + "default": 3 + }, + "vacuum_length": { + "description": "The length of the vacuum region in number of unit cells", + "type": "integer", + "minimum": 0, + "default": 0 + }, + "edge_type": { + "description": "Enum for nanoribbon edge types", + "type": "string", + "enum": [ + "zigzag", + "armchair" + ], + "default": "zigzag" + } + } +} From c4f28c0e2f8559a83b6656e2266ea56fdea5c800 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Mon, 24 Mar 2025 21:42:42 -0700 Subject: [PATCH 04/25] feat: add defects configurations --- .../defects/base_defect_configuration.json | 14 +++ .../defects/enums/atom_placement_method.json | 14 +++ .../defects/enums/complex_defect_type.json | 10 ++ .../defects/enums/coordinates_shape.json | 13 +++ .../defects/enums/point_defect_type.json | 13 +++ .../defects/enums/slab_defect_type.json | 11 +++ .../defects/enums/surface_defect_type.json | 12 +++ .../surface/terrace/configuration.json | 47 ++++++++++ .../defects/slab_defect_configuration.json | 20 ++++ .../island_slab_defect_configuration.json | 94 +++++++++++++++++++ .../adatom_configuration.json | 36 +++++++ .../defect_pair_configuration.json | 41 ++++++++ .../point_defect_configuration.json | 42 +++++++++ .../slab_point_defect_configuration.json | 32 +++++++ 14 files changed, 399 insertions(+) create mode 100644 schema/materials_category/defects/base_defect_configuration.json create mode 100644 schema/materials_category/defects/enums/atom_placement_method.json create mode 100644 schema/materials_category/defects/enums/complex_defect_type.json create mode 100644 schema/materials_category/defects/enums/coordinates_shape.json create mode 100644 schema/materials_category/defects/enums/point_defect_type.json create mode 100644 schema/materials_category/defects/enums/slab_defect_type.json create mode 100644 schema/materials_category/defects/enums/surface_defect_type.json create mode 100644 schema/materials_category/defects/one_dimensional/surface/terrace/configuration.json create mode 100644 schema/materials_category/defects/slab_defect_configuration.json create mode 100644 schema/materials_category/defects/two_dimensional/island_slab_defect_configuration.json create mode 100644 schema/materials_category/defects/zero_dimensional/adatom_configuration.json create mode 100644 schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json create mode 100644 schema/materials_category/defects/zero_dimensional/point_defect_configuration.json create mode 100644 schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json diff --git a/schema/materials_category/defects/base_defect_configuration.json b/schema/materials_category/defects/base_defect_configuration.json new file mode 100644 index 000000000..8bc44bf7a --- /dev/null +++ b/schema/materials_category/defects/base_defect_configuration.json @@ -0,0 +1,14 @@ +{ + "$id": "materials-category/defects/base-defect-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Base Defect Configuration", + "description": "Base configuration for all defect types", + "type": "object", + "required": ["crystal"], + "properties": { + "crystal": { + "description": "The base crystal material for the defect", + "$ref": "../../material.json" + } + } +} diff --git a/schema/materials_category/defects/enums/atom_placement_method.json b/schema/materials_category/defects/enums/atom_placement_method.json new file mode 100644 index 000000000..682ca400a --- /dev/null +++ b/schema/materials_category/defects/enums/atom_placement_method.json @@ -0,0 +1,14 @@ +{ + "$id": "materials-category/defects/common/enums/atom-placement-method", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Atom Placement Method", + "description": "Methods for placing atoms in defect structures", + "type": "string", + "enum": [ + "coordinate", + "closest_site", + "equidistant", + "crystal_site", + "voronoi_site" + ] +} \ No newline at end of file diff --git a/schema/materials_category/defects/enums/complex_defect_type.json b/schema/materials_category/defects/enums/complex_defect_type.json new file mode 100644 index 000000000..4afe5576e --- /dev/null +++ b/schema/materials_category/defects/enums/complex_defect_type.json @@ -0,0 +1,10 @@ +{ + "$id": "materials-category/defects/common/enums/complex-defect-type", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Complex Defect Type", + "description": "Enumeration of complex defect types", + "type": "string", + "enum": [ + "pair" + ] +} \ No newline at end of file diff --git a/schema/materials_category/defects/enums/coordinates_shape.json b/schema/materials_category/defects/enums/coordinates_shape.json new file mode 100644 index 000000000..6ea7155d3 --- /dev/null +++ b/schema/materials_category/defects/enums/coordinates_shape.json @@ -0,0 +1,13 @@ +{ + "$id": "materials-category/defects/common/enums/coordinates-shape", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Coordinates Shape", + "description": "Shapes for coordinate conditions in defect structures", + "type": "string", + "enum": [ + "sphere", + "cylinder", + "rectangle", + "triangular_prism" + ] +} \ No newline at end of file diff --git a/schema/materials_category/defects/enums/point_defect_type.json b/schema/materials_category/defects/enums/point_defect_type.json new file mode 100644 index 000000000..3c040642d --- /dev/null +++ b/schema/materials_category/defects/enums/point_defect_type.json @@ -0,0 +1,13 @@ +{ + "$id": "materials-category/defects/common/enums/point-defect-type", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Point Defect Type", + "description": "Enumeration of point defect types", + "type": "string", + "enum": [ + "vacancy", + "substitution", + "interstitial", + "adatom" + ] +} \ No newline at end of file diff --git a/schema/materials_category/defects/enums/slab_defect_type.json b/schema/materials_category/defects/enums/slab_defect_type.json new file mode 100644 index 000000000..d0172a665 --- /dev/null +++ b/schema/materials_category/defects/enums/slab_defect_type.json @@ -0,0 +1,11 @@ +{ + "$id": "materials-category/defects/common/enums/slab-defect-type", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab Defect Type", + "description": "Enumeration of slab defect types", + "type": "string", + "enum": [ + "island", + "terrace" + ] +} \ No newline at end of file diff --git a/schema/materials_category/defects/enums/surface_defect_type.json b/schema/materials_category/defects/enums/surface_defect_type.json new file mode 100644 index 000000000..247b26b3e --- /dev/null +++ b/schema/materials_category/defects/enums/surface_defect_type.json @@ -0,0 +1,12 @@ +{ + "$id": "materials-category/defects/surface/enums/surface-defect-type", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Surface Defect Type", + "description": "Enumeration of surface defect types", + "type": "string", + "enum": [ + "adatom", + "island", + "terrace" + ] +} diff --git a/schema/materials_category/defects/one_dimensional/surface/terrace/configuration.json b/schema/materials_category/defects/one_dimensional/surface/terrace/configuration.json new file mode 100644 index 000000000..377561082 --- /dev/null +++ b/schema/materials_category/defects/one_dimensional/surface/terrace/configuration.json @@ -0,0 +1,47 @@ +{ + "$id": "materials-category/defects/configurations/slab-defect/terrace", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Terrace Slab Defect Configuration", + "description": "Configuration for a terrace defect on a slab surface", + "type": "object", + "allOf": [ + { + "$ref": "../../../two_dimensional/surface/base.json" + } + ], + "properties": { + "defect_type": { + "const": "terrace" + }, + "cut_direction": { + "description": "Direction of the cut as lattice vector", + "type": "array", + "items": { + "type": "integer" + }, + "minItems": 3, + "maxItems": 3, + "default": [1, 0, 0] + }, + "pivot_coordinate": { + "description": "Pivot coordinate where the cut plane passes through", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3, + "default": [0.5, 0.5, 0.5] + }, + "use_cartesian_coordinates": { + "description": "Whether to use Cartesian coordinates", + "type": "boolean", + "default": false + }, + "rotate_to_match_pbc": { + "description": "Whether to rotate the slab to match periodic boundary conditions", + "type": "boolean", + "default": true + } + } +} \ No newline at end of file diff --git a/schema/materials_category/defects/slab_defect_configuration.json b/schema/materials_category/defects/slab_defect_configuration.json new file mode 100644 index 000000000..13a7c4429 --- /dev/null +++ b/schema/materials_category/defects/slab_defect_configuration.json @@ -0,0 +1,20 @@ +{ + "$id": "materials-category/defects/slab-defect-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab Defect Configuration", + "description": "Base configuration for defects in slab structures", + "type": "object", + "allOf": [ + { + "$ref": "base_defect_configuration.json" + } + ], + "properties": { + "number_of_added_layers": { + "description": "Number of layers to add to the slab", + "type": ["integer", "number"], + "minimum": 0, + "default": 1 + } + } +} diff --git a/schema/materials_category/defects/two_dimensional/island_slab_defect_configuration.json b/schema/materials_category/defects/two_dimensional/island_slab_defect_configuration.json new file mode 100644 index 000000000..4329efd1f --- /dev/null +++ b/schema/materials_category/defects/two_dimensional/island_slab_defect_configuration.json @@ -0,0 +1,94 @@ +{ + "$id": "materials-category/defects/configurations/slab-defect/island", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Island Slab Defect Configuration", + "description": "Configuration for an island defect on a slab surface", + "type": "object", + "allOf": [ + { + "$ref": "../slab_defect_configuration.json" + } + ], + "properties": { + "defect_type": { + "const": "island" + }, + "condition": { + "description": "Spatial condition defining the shape of the island", + "type": "object", + "required": ["shape"], + "properties": { + "shape": { + "$ref": "../enums/coordinates_shape.json" + }, + "center_position": { + "description": "Center position for symmetric shapes", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 2, + "maxItems": 3 + }, + "radius": { + "description": "Radius for circular shapes", + "type": "number", + "minimum": 0 + }, + "min_z": { + "description": "Minimum z-coordinate in Angstroms", + "type": "number" + }, + "max_z": { + "description": "Maximum z-coordinate in Angstroms", + "type": "number" + }, + "min_coordinate": { + "description": "Minimum coordinates for box shapes", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + "max_coordinate": { + "description": "Maximum coordinates for box shapes", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + "position_on_surface_1": { + "description": "First vertex for triangular prism", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 2, + "maxItems": 2 + }, + "position_on_surface_2": { + "description": "Second vertex for triangular prism", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 2, + "maxItems": 2 + }, + "position_on_surface_3": { + "description": "Third vertex for triangular prism", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 2, + "maxItems": 2 + } + } + } + } +} diff --git a/schema/materials_category/defects/zero_dimensional/adatom_configuration.json b/schema/materials_category/defects/zero_dimensional/adatom_configuration.json new file mode 100644 index 000000000..c86feece6 --- /dev/null +++ b/schema/materials_category/defects/zero_dimensional/adatom_configuration.json @@ -0,0 +1,36 @@ +{ + "$id": "materials-category/defects/zero-dimensional/adatom-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Adatom Configuration", + "description": "Base configuration for adatom defects on a surface", + "type": "object", + "allOf": [ + { + "$ref": "../base_defect_configuration.json" + } + ], + "required": ["position_on_surface", "distance_z", "chemical_element"], + "properties": { + "defect_type": { + "const": "adatom" + }, + "position_on_surface": { + "description": "Position on the surface in 2D crystal coordinates", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 2, + "maxItems": 2 + }, + "distance_z": { + "description": "Distance from the surface in Angstroms", + "type": "number", + "minimum": 0 + }, + "chemical_element": { + "description": "Chemical element of the adatom", + "type": "string" + } + } +} diff --git a/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json b/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json new file mode 100644 index 000000000..a0f427548 --- /dev/null +++ b/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json @@ -0,0 +1,41 @@ +{ + "$id": "materials-category/defects/zero-dimensional/defect-pair-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Point Defect Pair Configuration", + "description": "Configuration for a pair of point defects", + "type": "object", + "allOf": [ + { + "$ref": "../base_defect_configuration.json" + } + ], + "required": ["primary_defect_configuration", "secondary_defect_configuration"], + "properties": { + "defect_type": { + "$ref": "../enums/complex_defect_type.json", + "default": "pair" + }, + "primary_defect_configuration": { + "description": "Configuration for the first defect", + "oneOf": [ + { + "$ref": "point_defect_configuration.json" + }, + { + "$ref": "adatom_configuration.json" + } + ] + }, + "secondary_defect_configuration": { + "description": "Configuration for the second defect", + "oneOf": [ + { + "$ref": "point_defect_configuration.json" + }, + { + "$ref": "adatom_configuration.json" + } + ] + } + } +} diff --git a/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json b/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json new file mode 100644 index 000000000..c36531aa7 --- /dev/null +++ b/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json @@ -0,0 +1,42 @@ +{ + "$id": "materials-category/defects/zero-dimensional/point-defect-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Point Defect Configuration", + "description": "Configuration for point defects in a crystal", + "type": "object", + "allOf": [ + { + "$ref": "../base_defect_configuration.json" + } + ], + "required": ["defect_type", "coordinate"], + "properties": { + "defect_type": { + "description": "The type of point defect", + "$ref": "../enums/point_defect_type.json" + }, + "coordinate": { + "description": "The crystal coordinate of the defect", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3, + "default": [0, 0, 0] + }, + "chemical_element": { + "description": "The chemical element for substitution or interstitial defects", + "type": "string" + }, + "use_cartesian_coordinates": { + "description": "Whether coordinates are in cartesian rather than fractional coordinates", + "type": "boolean", + "default": false + }, + "placement_method": { + "description": "Method used to place the atom", + "$ref": "../enums/atom_placement_method.json" + } + } +} diff --git a/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json b/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json new file mode 100644 index 000000000..361adbf97 --- /dev/null +++ b/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json @@ -0,0 +1,32 @@ +{ + "$id": "materials-category/defects/zero-dimensional/slab-point-defect-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab Defect Configuration", + "description": "Configuration for point defects on a slab surface", + "type": "object", + "allOf": [ + { + "$ref": "../slab_defect_configuration.json" + }, + { + "$ref": "point_defect_configuration.json" + } + ], + "required": ["position_on_surface", "distance_z"], + "properties": { + "position_on_surface": { + "description": "Position on the slab surface in 2D crystal coordinates", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 2, + "maxItems": 2 + }, + "distance_z": { + "description": "Distance from the surface in Angstroms", + "type": "number", + "minimum": 0 + } + } +} From cd56209a062b428833233b5e91a39dfcd7e1078b Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Mon, 24 Mar 2025 21:43:48 -0700 Subject: [PATCH 05/25] update: fix terrace defect --- ...figuration.json => terrace_slab_defect_configuration.json} | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) rename schema/materials_category/defects/one_dimensional/{surface/terrace/configuration.json => terrace_slab_defect_configuration.json} (95%) diff --git a/schema/materials_category/defects/one_dimensional/surface/terrace/configuration.json b/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json similarity index 95% rename from schema/materials_category/defects/one_dimensional/surface/terrace/configuration.json rename to schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json index 377561082..4100e9703 100644 --- a/schema/materials_category/defects/one_dimensional/surface/terrace/configuration.json +++ b/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json @@ -6,7 +6,7 @@ "type": "object", "allOf": [ { - "$ref": "../../../two_dimensional/surface/base.json" + "$ref": "../slab_defect_configuration.json" } ], "properties": { @@ -44,4 +44,4 @@ "default": true } } -} \ No newline at end of file +} From 59cfe6f89aaa8e531c48e44adbbc9a3b09178b26 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Mon, 24 Mar 2025 21:57:25 -0700 Subject: [PATCH 06/25] update: add other defects + clenaup --- schema/materials_category/defects/enums.json | 41 +++++++++++++++++++ .../defects/enums/atom_placement_method.json | 14 ------- .../defects/enums/complex_defect_type.json | 10 ----- .../defects/enums/coordinates_shape.json | 13 ------ .../defects/enums/point_defect_type.json | 13 ------ .../defects/enums/slab_defect_type.json | 11 ----- .../defects/enums/surface_defect_type.json | 12 ------ .../terrace_slab_defect_configuration.json | 2 +- .../island_slab_defect_configuration.json | 4 +- .../defect_pair_configuration.json | 2 +- .../point_defect_configuration.json | 4 +- 11 files changed, 47 insertions(+), 79 deletions(-) create mode 100644 schema/materials_category/defects/enums.json delete mode 100644 schema/materials_category/defects/enums/atom_placement_method.json delete mode 100644 schema/materials_category/defects/enums/complex_defect_type.json delete mode 100644 schema/materials_category/defects/enums/coordinates_shape.json delete mode 100644 schema/materials_category/defects/enums/point_defect_type.json delete mode 100644 schema/materials_category/defects/enums/slab_defect_type.json delete mode 100644 schema/materials_category/defects/enums/surface_defect_type.json diff --git a/schema/materials_category/defects/enums.json b/schema/materials_category/defects/enums.json new file mode 100644 index 000000000..fa07cd8bc --- /dev/null +++ b/schema/materials_category/defects/enums.json @@ -0,0 +1,41 @@ +{ + "$id": "materials-category/defects/enums", + "$schema": "http://json-schema.org/draft-07/schema#", + "atomPlacementMethod": { + "enum": [ + "coordinate", + "closest_site", + "equidistant", + "crystal_site", + "voronoi_site" + ] + }, + + "pointDefectType": { + "enum": [ + "vacancy", + "substitution", + "interstitial", + "adatom" + ] + }, + "slabDefectType": { + "enum": [ + "island", + "terrace" + ] + }, + "complexDefectType": { + "enum": [ + "pair" + ] + }, + "coordinatesShape": { + "enum": [ + "sphere", + "cylinder", + "rectangle", + "triangular_prism" + ] + } +} diff --git a/schema/materials_category/defects/enums/atom_placement_method.json b/schema/materials_category/defects/enums/atom_placement_method.json deleted file mode 100644 index 682ca400a..000000000 --- a/schema/materials_category/defects/enums/atom_placement_method.json +++ /dev/null @@ -1,14 +0,0 @@ -{ - "$id": "materials-category/defects/common/enums/atom-placement-method", - "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Atom Placement Method", - "description": "Methods for placing atoms in defect structures", - "type": "string", - "enum": [ - "coordinate", - "closest_site", - "equidistant", - "crystal_site", - "voronoi_site" - ] -} \ No newline at end of file diff --git a/schema/materials_category/defects/enums/complex_defect_type.json b/schema/materials_category/defects/enums/complex_defect_type.json deleted file mode 100644 index 4afe5576e..000000000 --- a/schema/materials_category/defects/enums/complex_defect_type.json +++ /dev/null @@ -1,10 +0,0 @@ -{ - "$id": "materials-category/defects/common/enums/complex-defect-type", - "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Complex Defect Type", - "description": "Enumeration of complex defect types", - "type": "string", - "enum": [ - "pair" - ] -} \ No newline at end of file diff --git a/schema/materials_category/defects/enums/coordinates_shape.json b/schema/materials_category/defects/enums/coordinates_shape.json deleted file mode 100644 index 6ea7155d3..000000000 --- a/schema/materials_category/defects/enums/coordinates_shape.json +++ /dev/null @@ -1,13 +0,0 @@ -{ - "$id": "materials-category/defects/common/enums/coordinates-shape", - "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Coordinates Shape", - "description": "Shapes for coordinate conditions in defect structures", - "type": "string", - "enum": [ - "sphere", - "cylinder", - "rectangle", - "triangular_prism" - ] -} \ No newline at end of file diff --git a/schema/materials_category/defects/enums/point_defect_type.json b/schema/materials_category/defects/enums/point_defect_type.json deleted file mode 100644 index 3c040642d..000000000 --- a/schema/materials_category/defects/enums/point_defect_type.json +++ /dev/null @@ -1,13 +0,0 @@ -{ - "$id": "materials-category/defects/common/enums/point-defect-type", - "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Point Defect Type", - "description": "Enumeration of point defect types", - "type": "string", - "enum": [ - "vacancy", - "substitution", - "interstitial", - "adatom" - ] -} \ No newline at end of file diff --git a/schema/materials_category/defects/enums/slab_defect_type.json b/schema/materials_category/defects/enums/slab_defect_type.json deleted file mode 100644 index d0172a665..000000000 --- a/schema/materials_category/defects/enums/slab_defect_type.json +++ /dev/null @@ -1,11 +0,0 @@ -{ - "$id": "materials-category/defects/common/enums/slab-defect-type", - "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Slab Defect Type", - "description": "Enumeration of slab defect types", - "type": "string", - "enum": [ - "island", - "terrace" - ] -} \ No newline at end of file diff --git a/schema/materials_category/defects/enums/surface_defect_type.json b/schema/materials_category/defects/enums/surface_defect_type.json deleted file mode 100644 index 247b26b3e..000000000 --- a/schema/materials_category/defects/enums/surface_defect_type.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "$id": "materials-category/defects/surface/enums/surface-defect-type", - "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Surface Defect Type", - "description": "Enumeration of surface defect types", - "type": "string", - "enum": [ - "adatom", - "island", - "terrace" - ] -} diff --git a/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json b/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json index 4100e9703..4ee3c72ab 100644 --- a/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json +++ b/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json @@ -1,5 +1,5 @@ { - "$id": "materials-category/defects/configurations/slab-defect/terrace", + "$id": "materials-category/defects/one-dimensional/terrace-slab-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", "title": "Terrace Slab Defect Configuration", "description": "Configuration for a terrace defect on a slab surface", diff --git a/schema/materials_category/defects/two_dimensional/island_slab_defect_configuration.json b/schema/materials_category/defects/two_dimensional/island_slab_defect_configuration.json index 4329efd1f..3982b82f2 100644 --- a/schema/materials_category/defects/two_dimensional/island_slab_defect_configuration.json +++ b/schema/materials_category/defects/two_dimensional/island_slab_defect_configuration.json @@ -1,5 +1,5 @@ { - "$id": "materials-category/defects/configurations/slab-defect/island", + "$id": "materials-category/defects/one-dimensional/island-slab-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", "title": "Island Slab Defect Configuration", "description": "Configuration for an island defect on a slab surface", @@ -19,7 +19,7 @@ "required": ["shape"], "properties": { "shape": { - "$ref": "../enums/coordinates_shape.json" + "$ref": "../enums.json#/coordinatesShape" }, "center_position": { "description": "Center position for symmetric shapes", diff --git a/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json b/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json index a0f427548..5c19d5f47 100644 --- a/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json +++ b/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json @@ -12,7 +12,7 @@ "required": ["primary_defect_configuration", "secondary_defect_configuration"], "properties": { "defect_type": { - "$ref": "../enums/complex_defect_type.json", + "$ref": "../enums.json#/complexDefectType", "default": "pair" }, "primary_defect_configuration": { diff --git a/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json b/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json index c36531aa7..522faa98d 100644 --- a/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json +++ b/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json @@ -13,7 +13,7 @@ "properties": { "defect_type": { "description": "The type of point defect", - "$ref": "../enums/point_defect_type.json" + "$ref": "../enums.json#/pointDefectType" }, "coordinate": { "description": "The crystal coordinate of the defect", @@ -36,7 +36,7 @@ }, "placement_method": { "description": "Method used to place the atom", - "$ref": "../enums/atom_placement_method.json" + "$ref": "../enums.json#/atomPlacementMethod" } } } From e71f58d6f2b87af677baca0506f795045e0798c6 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 25 Mar 2025 11:41:04 -0700 Subject: [PATCH 07/25] feat: add interfaces schemas --- .../interfaces/configuration.json | 40 +++++++++++++++++++ .../interfaces/nanoribbon/configuration.json | 34 ++++++++++++++++ .../interfaces/twisted/configuration.json | 33 +++++++++++++++ 3 files changed, 107 insertions(+) create mode 100644 schema/materials_category/multi_material/interfaces/configuration.json create mode 100644 schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json create mode 100644 schema/materials_category/multi_material/interfaces/twisted/configuration.json diff --git a/schema/materials_category/multi_material/interfaces/configuration.json b/schema/materials_category/multi_material/interfaces/configuration.json new file mode 100644 index 000000000..33a4c3094 --- /dev/null +++ b/schema/materials_category/multi_material/interfaces/configuration.json @@ -0,0 +1,40 @@ +{ + "$id": "materials-category/multi-material/interfaces/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Interface Configuration", + "description": "Configuration for an interface between two slabs", + "type": "object", + "required": [ + "film_configuration", + "substrate_configuration", + "film_termination", + "substrate_termination" + ], + "properties": { + "film_configuration": { + "description": "The configuration of the film slab", + "$ref": "../../single_material/two_dimensional/slab/configuration.json" + }, + "substrate_configuration": { + "description": "The configuration of the substrate slab", + "$ref": "../../single_material/two_dimensional/slab/configuration.json" + }, + "film_termination": { + "description": "The termination of the film", + "$ref": "../../../core/reusable/material/slab/termination.json" + }, + "substrate_termination": { + "description": "The termination of the substrate", + "$ref": "../../../core/reusable/material/slab/termination.json" + }, + "distance_z": { + "description": "The distance between the film and substrate in Angstroms", + "type": "number", + "minimum": 0, + "default": 3.0 + }, + "vacuum": { + "$ref": "../../../core/reusable/material/slab/vacuum.json" + } + } +} diff --git a/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json b/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json new file mode 100644 index 000000000..be23b99ae --- /dev/null +++ b/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json @@ -0,0 +1,34 @@ +{ + "$id": "materials-category/multi-material/interfaces/nanoribbon/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "NanoRibbon Twisted Interface Configuration", + "description": "Configuration for creating a twisted interface between two nanoribbons", + "type": "object", + "allOf": [ + { + "$ref": "../twisted/configuration.json" + } + ], + "properties": { + "ribbon_width": { + "description": "Width of the nanoribbon in unit cells", + "type": "integer", + "minimum": 1, + "default": 1 + }, + "ribbon_length": { + "description": "Length of the nanoribbon in unit cells", + "type": "integer", + "minimum": 1, + "default": 1 + }, + "vacuum_x": { + "$ref": "../../../../core/reusable/material/slab/vacuum.json", + "description": "Vacuum along x on both sides, in Angstroms" + }, + "vacuum_y": { + "$ref": "../../../../core/reusable/material/slab/vacuum.json", + "description": "Vacuum along y on both sides, in Angstroms" + } + } +} diff --git a/schema/materials_category/multi_material/interfaces/twisted/configuration.json b/schema/materials_category/multi_material/interfaces/twisted/configuration.json new file mode 100644 index 000000000..f0b8d9d40 --- /dev/null +++ b/schema/materials_category/multi_material/interfaces/twisted/configuration.json @@ -0,0 +1,33 @@ +{ + "$id": "materials-category/multi-material/interfaces/twisted/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Twisted Interface Configuration", + "description": "Configuration for creating a twisted interface between two layers", + "type": "object", + "required": ["film"], + "properties": { + "film": { + "description": "The film material", + "$ref": "../../../../material.json" + }, + "substrate": { + "description": "The substrate material", + "$comment": "Substrate is optional, in case of absence, copy of film is used instead", + "$ref": "../../../../material.json" + }, + "twist_angle": { + "description": "Twist angle in degrees", + "type": "number", + "default": 0.0 + }, + "distance_z": { + "description": "Vertical distance between layers in Angstroms", + "type": "number", + "minimum": 0, + "default": 3.0 + }, + "vacuum": { + "$ref": "../../../../core/reusable/material/slab/vacuum.json" + } + } +} From ba1b5348cee43ddd665999e6e181498cff8357e0 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 25 Mar 2025 12:02:14 -0700 Subject: [PATCH 08/25] feat: add gb schemas --- .../surface_grain_boundary_configuration.json | 24 ++++++++++ .../slab_grain_boundary_configuration.json | 45 +++++++++++++++++++ 2 files changed, 69 insertions(+) create mode 100644 schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json create mode 100644 schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json diff --git a/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json b/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json new file mode 100644 index 000000000..0ba8ac7fd --- /dev/null +++ b/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json @@ -0,0 +1,24 @@ +{ + "$id": "materials-category/defects/one-dimensional/surface-grain-boundary-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Surface Grain Boundary Configuration", + "description": "Configuration for creating a surface grain boundary", + "type": "object", + "allOf": [ + { + "$ref": "../../multi_material/interfaces/twisted/configuration.json", + "$comment": "This is equivalent to the configuration for twisted interface created with commensurate lattices" + } + ], + "properties": { + "gap": { + "description": "The gap between the two phases", + "type": "number", + "default": 0.0 + }, + "xy_supercell_matrix": { + "description": "The supercell matrix for the xy plane", + "$ref": "../../../core/reusable/material/supercell_matrix_2d.json" + } + } +} diff --git a/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json b/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json new file mode 100644 index 000000000..f371377cf --- /dev/null +++ b/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json @@ -0,0 +1,45 @@ +{ + "$id": "materials-category/defects/two-dimensional/slab-grain-boundary-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab Grain Boundary Configuration", + "description": "Configuration for a grain boundary between two phases with different surfaces facing each other", + "type": "object", + "required": [ + "phase_1_configuration", + "phase_2_configuration", + "phase_1_termination", + "phase_2_termination", + "slab_configuration" + ], + "properties": { + "phase_1_configuration": { + "description": "The configuration of the first phase", + "$ref": "../../single_material/two_dimensional/slab/configuration.json" + }, + "phase_2_configuration": { + "description": "The configuration of the second phase", + "$ref": "../../single_material/two_dimensional/slab/configuration.json" + }, + "phase_1_termination": { + "description": "The termination of the first phase", + "$ref": "../../../core/reusable/material/slab/termination.json" + }, + "phase_2_termination": { + "description": "The termination of the second phase", + "$ref": "../../../core/reusable/material/slab/termination.json" + }, + "gap": { + "description": "The gap between the two phases, in Angstroms", + "type": "number", + "default": 3.0 + }, + "slab_configuration": { + "description": "The configuration of the grain boundary slab", + "$ref": "../../single_material/two_dimensional/slab/configuration.json" + }, + "slab_termination": { + "description": "The termination of the grain boundary slab", + "$ref": "../../../core/reusable/material/slab/termination.json" + } + } +} From a51a184b7d7f5a4ec5b5ff20a8318f32bbf77dd0 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 25 Mar 2025 12:25:24 -0700 Subject: [PATCH 09/25] feat: add passivation schema --- schema/core/reusable/material/slab/enums.json | 12 +++++++ .../passivation/configuration.json | 32 +++++++++++++++++++ 2 files changed, 44 insertions(+) create mode 100644 schema/core/reusable/material/slab/enums.json create mode 100644 schema/materials_category/passivation/configuration.json diff --git a/schema/core/reusable/material/slab/enums.json b/schema/core/reusable/material/slab/enums.json new file mode 100644 index 000000000..7a65480bb --- /dev/null +++ b/schema/core/reusable/material/slab/enums.json @@ -0,0 +1,12 @@ +{ + "$id": "reusable/material/slab/enums", + "$schema": "http://json-schema.org/draft-07/schema#", + "surfaceTypes": { + "$comment": "The surface types used by passivation and surface analysis", + "enum": [ + "top", + "bottom", + "both" + ] + } +} diff --git a/schema/materials_category/passivation/configuration.json b/schema/materials_category/passivation/configuration.json new file mode 100644 index 000000000..5be13c198 --- /dev/null +++ b/schema/materials_category/passivation/configuration.json @@ -0,0 +1,32 @@ +{ + "$id": "materials-category/defects/two-dimensional/passivation-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Passivation Configuration", + "description": "Configuration for passivating a slab surface", + "type": "object", + "required": [ + "slab" + ], + "properties": { + "slab": { + "description": "The slab material to be passivated", + "$ref": "../../material.json" + }, + "passivant": { + "description": "The passivating element", + "type": "string", + "default": "H" + }, + "bond_length": { + "description": "The bond length between surface atoms and passivants", + "type": "number", + "minimum": 0, + "default": 1.0 + }, + "surface": { + "description": "Which surface(s) to passivate", + "$ref": "../../core/reusable/material/slab/enums.json#/surfaceTypes", + "default": "both" + } + } +} From 681d415c672702c2e131f41e9fe2a32ce93b279d Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 25 Mar 2025 13:14:25 -0700 Subject: [PATCH 10/25] feat: add perturbation schema --- .../perturbation/configuration.json | 95 +++++++++++++++++++ 1 file changed, 95 insertions(+) create mode 100644 schema/materials_category/perturbation/configuration.json diff --git a/schema/materials_category/perturbation/configuration.json b/schema/materials_category/perturbation/configuration.json new file mode 100644 index 000000000..0d03e9b63 --- /dev/null +++ b/schema/materials_category/perturbation/configuration.json @@ -0,0 +1,95 @@ +{ + "$id": "materials-category/perturbation/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Perturbation Configuration", + "description": "Configuration for applying geometric perturbation to a material", + "definitions": { + "perturbationFunctionHolder": { + "title": "Perturbation Function Holder", + "description": "Holds a mathematical function for geometric perturbation", + "type": "object", + "required": ["type", "function", "variables"], + "properties": { + "type": { + "description": "The type of function holder", + "type": "string", + "const": "PerturbationFunctionHolder" + }, + "function": { + "description": "String representation of the mathematical function", + "type": "string" + }, + "variables": { + "description": "List of variable names used in the function", + "type": "array", + "items": { + "type": "string" + }, + "default": ["x", "y", "z"] + } + } + }, + "sineWavePerturbationFunctionHolder": { + "title": "Sine Wave Perturbation Function Holder", + "description": "Holds a sine wave function for geometric perturbation", + "type": "object", + "allOf": [ + { + "$ref": "#/definitions/perturbationFunctionHolder" + } + ], + "properties": { + "type": { + "description": "The type of function holder", + "type": "string", + "const": "SineWavePerturbationFunctionHolder" + }, + "amplitude": { + "description": "Amplitude of the sine wave", + "type": "number", + "default": 0.05 + }, + "wavelength": { + "description": "Wavelength of the sine wave", + "type": "number", + "default": 1 + }, + "phase": { + "description": "Phase of the sine wave", + "type": "number", + "default": 0 + }, + "axis": { + "description": "The axis along which the sine wave is applied", + "type": "string", + "enum": ["x", "y", "z"], + "default": "x" + } + } + } + }, + "type": "object", + "required": ["material", "perturbation_function"], + "properties": { + "material": { + "description": "The material to be perturbed", + "$ref": "../../material.json" + }, + "perturbation_function": { + "description": "The perturbation function to apply", + "oneOf": [ + { + "$ref": "#/definitions/perturbationFunctionHolder" + }, + { + "$ref": "#/definitions/sineWavePerturbationFunctionHolder" + } + ] + }, + "use_cartesian_coordinates": { + "description": "Whether to use cartesian coordinates for perturbation", + "type": "boolean", + "default": true + } + } +} From 29297fdbde0812783e7ada207de1fb548ec12e13 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 25 Mar 2025 13:27:50 -0700 Subject: [PATCH 11/25] chore: fix a typo --- .../zero_dimensional/slab_point_defect_configuration.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json b/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json index 361adbf97..73cbaf82d 100644 --- a/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json +++ b/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/zero-dimensional/slab-point-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Slab Defect Configuration", + "title": "Slab Point Defect Configuration", "description": "Configuration for point defects on a slab surface", "type": "object", "allOf": [ From 38bab1e2aa7a4898ae759dd7c6493e211ec691f9 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 25 Mar 2025 15:49:15 -0700 Subject: [PATCH 12/25] feat: add slab builder params --- .../builders/base/selector_parameters.json | 15 ++++++++++ .../pymatgen_slab_generator_parameters.json | 30 +++++++++++++++++++ .../slab/selector_parameters.json | 12 ++++++++ 3 files changed, 57 insertions(+) create mode 100644 schema/material/builders/base/selector_parameters.json create mode 100644 schema/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json create mode 100644 schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json diff --git a/schema/material/builders/base/selector_parameters.json b/schema/material/builders/base/selector_parameters.json new file mode 100644 index 000000000..470bc27b1 --- /dev/null +++ b/schema/material/builders/base/selector_parameters.json @@ -0,0 +1,15 @@ +{ + "$id": "material/builders/base/selector-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Base Selector Parameters", + "description": "Base parameters for all builder selectors", + "type": "object", + "properties": { + "default_index": { + "description": "Default index for the selector", + "type": "integer", + "minimum": 0, + "default": 0 + } + } +} diff --git a/schema/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json b/schema/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json new file mode 100644 index 000000000..567f07bcd --- /dev/null +++ b/schema/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json @@ -0,0 +1,30 @@ +{ + "$id": "material/builders/single-material/two-dimensional/slab/pymatgen-slab-generator-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Pymatgen Slab Generator Parameters", + "description": "Parameters for the Pymatgen slab generator. https://github.com/materialsproject/pymatgen/blob/585bb673c4aa222669c4b0d72ffeec3dbf092630/pymatgen/core/surface.py#L1187", + "type": "object", + "properties": { + "min_vacuum_size": { + "description": "Minimum size of the vacuum in layers or angstroms", + "type": ["integer", "number"], + "minimum": 0, + "default": 1 + }, + "in_unit_planes": { + "description": "Whether to cleave in unit planes", + "type": "boolean", + "default": true + }, + "reorient_lattice": { + "description": "Whether to reorient the lattice", + "type": "boolean", + "default": true + }, + "symmetrize": { + "description": "Whether to symmetrize the slab", + "type": "boolean", + "default": true + } + } +} diff --git a/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json b/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json new file mode 100644 index 000000000..0ddf9b9d4 --- /dev/null +++ b/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json @@ -0,0 +1,12 @@ +{ + "$id": "material/builders/single-material/two-dimensional/slab/selector-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab Selector Parameters", + "description": "Parameters for slab selection", + "type": "object", + "properties": { + "termination": { + "$ref": "../../../../../core/reusable/material/slab/termination.json" + } + } +} From d243b538d6bd239e374cd05083c485899897c9cc Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 25 Mar 2025 18:25:31 -0700 Subject: [PATCH 13/25] update: add interface parameters --- .../interfaces/simple/builder_parameters.json | 19 ++++++++++++ .../strain_matching/builder_parameters.json | 15 +++++++++ .../zsl_strain_matching_parameters.json | 31 +++++++++++++++++++ 3 files changed, 65 insertions(+) create mode 100644 schema/material/builders/multi_material/interfaces/simple/builder_parameters.json create mode 100644 schema/material/builders/multi_material/interfaces/strain_matching/builder_parameters.json create mode 100644 schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json diff --git a/schema/material/builders/multi_material/interfaces/simple/builder_parameters.json b/schema/material/builders/multi_material/interfaces/simple/builder_parameters.json new file mode 100644 index 000000000..92e17fc09 --- /dev/null +++ b/schema/material/builders/multi_material/interfaces/simple/builder_parameters.json @@ -0,0 +1,19 @@ +{ + "$id": "material/builders/multi-material/interfaces/simple/builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Simple Interface Builder Parameters", + "description": "Parameters for the simple interface builder", + "type": "object", + "properties": { + "scale_film": { + "description": "Whether to scale the film to match the substrate", + "type": "boolean", + "default": true + }, + "create_slabs": { + "description": "Whether to create slabs from the configurations or use the bulk", + "type": "boolean", + "default": true + } + } +} diff --git a/schema/material/builders/multi_material/interfaces/strain_matching/builder_parameters.json b/schema/material/builders/multi_material/interfaces/strain_matching/builder_parameters.json new file mode 100644 index 000000000..dd733c1d2 --- /dev/null +++ b/schema/material/builders/multi_material/interfaces/strain_matching/builder_parameters.json @@ -0,0 +1,15 @@ +{ + "$id": "material/builders/multi-material/interfaces/strain-matching/builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Strain Matching Interface Builder Parameters", + "description": "Parameters for the strain matching interface builder", + "type": "object", + "properties": { + "strain_matching_parameters": { + "description": "Parameters for strain matching", + "type": ["object", "null"], + "default": null + } + } +} + diff --git a/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json b/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json new file mode 100644 index 000000000..ee72868bf --- /dev/null +++ b/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json @@ -0,0 +1,31 @@ +{ + "$id": "material/builders/multi-material/interfaces/zsl-strain-matching-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "ZSL Strain Matching Parameters", + "description": "Parameters for ZSL strain matching", + "$comment": "Described in https://pymatgen.org/pymatgen.analysis.interfaces.html#pymatgen.analysis.interfaces.zsl.ZSLGenerator", + "type": "object", + "properties": { + "max_area": { + "description": "Maximum area for strain matching", + "type": "number", + "default": 50.0 + }, + "max_area_ratio_tol": { + "description": "Maximum area ratio tolerance", + "type": "number", + "default": 0.09 + }, + "max_length_tol": { + "description": "Maximum length tolerance", + "type": "number", + "default": 0.03 + }, + "max_angle_tol": { + "description": "Maximum angle tolerance", + "type": "number", + "default": 0.01 + } + } +} + From 36d06431a8dda6d171cc72339573f7aab1e75fe4 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 25 Mar 2025 19:50:26 -0700 Subject: [PATCH 14/25] update: add interface parameters 2 --- ...matching_interface_builder_parameters.json | 13 +++++++++ .../zsl_strain_matching_parameters.json | 2 +- ..._twisted_interface_builder_parameters.json | 29 +++++++++++++++++++ 3 files changed, 43 insertions(+), 1 deletion(-) create mode 100644 schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json create mode 100644 schema/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json diff --git a/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json b/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json new file mode 100644 index 000000000..a5bebcd2e --- /dev/null +++ b/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json @@ -0,0 +1,13 @@ +{ + "$id": "material/builders/multi-material/interfaces/strain-matching/zsl-strain-matching-interface-builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "ZSL Strain Matching Interface Builder Parameters", + "description": "Parameters for the ZSL strain matching interface builder", + "type": "object", + "properties": { + "strain_matching_parameters": { + "description": "Parameters for ZSL strain matching", + "$ref": "zsl_strain_matching_parameters.json" + } + } +} diff --git a/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json b/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json index ee72868bf..27fb2def7 100644 --- a/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json +++ b/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json @@ -1,5 +1,5 @@ { - "$id": "material/builders/multi-material/interfaces/zsl-strain-matching-parameters", + "$id": "material/builders/multi-material/interfaces/strain-matching/zsl-strain-matching-parameters", "$schema": "http://json-schema.org/draft-07/schema#", "title": "ZSL Strain Matching Parameters", "description": "Parameters for ZSL strain matching", diff --git a/schema/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json b/schema/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json new file mode 100644 index 000000000..961c1af92 --- /dev/null +++ b/schema/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json @@ -0,0 +1,29 @@ +{ + "$id": "material/builders/multi-material/interfaces/twisted/commensurate-lattice-twisted-interface-builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Commensurate Lattice Twisted Interface Builder Parameters", + "description": "Parameters for the commensurate lattice interface builder", + "type": "object", + "properties": { + "max_supercell_matrix_int": { + "description": "The maximum integer for the transformation matrices. If not provided, it will be determined based on the target angle and the lattice vectors automatically.", + "type": ["integer", "null"], + "default": null + }, + "limit_max_int": { + "description": "The limit for the maximum integer for the transformation matrices when searching", + "type": ["integer", "null"], + "default": 42 + }, + "angle_tolerance": { + "description": "The tolerance for the angle between the commensurate lattices and the target angle, in degrees.", + "type": "number", + "default": 0.1 + }, + "return_first_match": { + "description": "Whether to return the first match or all matches.", + "type": "boolean", + "default": false + } + } +} From 52566ab741548489631bd4ea692bec682e9d6845 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 25 Mar 2025 20:41:24 -0700 Subject: [PATCH 15/25] update: add parameters for defects --- .../point_defect_builder_parameters.json | 14 ++++++++ .../slab_defect_builder_parameters.json | 17 +++++++++ ...lab_grain_boundary_builder_parameters.json | 18 ++++++++++ ...ace_grain_boundary_builder_parameters.json | 24 +++++++++++++ ...itial_point_defect_builder_parameters.json | 35 +++++++++++++++++++ 5 files changed, 108 insertions(+) create mode 100644 schema/material/builders/defects/point_defect_builder_parameters.json create mode 100644 schema/material/builders/defects/slab_defect_builder_parameters.json create mode 100644 schema/material/builders/defects/slab_grain_boundary_builder_parameters.json create mode 100644 schema/material/builders/defects/surface_grain_boundary_builder_parameters.json create mode 100644 schema/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json diff --git a/schema/material/builders/defects/point_defect_builder_parameters.json b/schema/material/builders/defects/point_defect_builder_parameters.json new file mode 100644 index 000000000..bc5cac091 --- /dev/null +++ b/schema/material/builders/defects/point_defect_builder_parameters.json @@ -0,0 +1,14 @@ +{ + "$id": "material/builders/defects/point-defect-builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Point Defect Builder Parameters", + "description": "Parameters for the point defect builder", + "type": "object", + "properties": { + "center_defect": { + "description": "Whether to center the defect", + "type": "boolean", + "default": false + } + } +} diff --git a/schema/material/builders/defects/slab_defect_builder_parameters.json b/schema/material/builders/defects/slab_defect_builder_parameters.json new file mode 100644 index 000000000..74470ea71 --- /dev/null +++ b/schema/material/builders/defects/slab_defect_builder_parameters.json @@ -0,0 +1,17 @@ +{ + "$id": "material/builders/defects/slab-defect-builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab Defect Builder Parameters", + "description": "Parameters for the slab defect builder", + "type": "object", + "properties": { + "auto_add_vacuum": { + "description": "Whether to automatically add vacuum", + "type": "boolean", + "default": true + }, + "vacuum_thickness": { + "$ref": "../../../core/reusable/material/slab/vacuum.json" + } + } +} diff --git a/schema/material/builders/defects/slab_grain_boundary_builder_parameters.json b/schema/material/builders/defects/slab_grain_boundary_builder_parameters.json new file mode 100644 index 000000000..3ff61c94d --- /dev/null +++ b/schema/material/builders/defects/slab_grain_boundary_builder_parameters.json @@ -0,0 +1,18 @@ +{ + "$id": "material/builders/multi-material/interfaces/slab-grain-boundary-builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab Grain Boundary Builder Parameters", + "description": "Parameters for the slab grain boundary builder", + "type": "object", + "allOf": [ + { + "$ref": "../base/selector_parameters.json" + } + ], + "properties": { + "strain_matching_parameters": { + "description": "Parameters for ZSL strain matching", + "$ref": "../multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json" + } + } +} diff --git a/schema/material/builders/defects/surface_grain_boundary_builder_parameters.json b/schema/material/builders/defects/surface_grain_boundary_builder_parameters.json new file mode 100644 index 000000000..1306582d4 --- /dev/null +++ b/schema/material/builders/defects/surface_grain_boundary_builder_parameters.json @@ -0,0 +1,24 @@ +{ + "$id": "material/builders/multi-material/interfaces/surface-grain-boundary-builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Surface Grain Boundary Builder Parameters", + "description": "Parameters for creating a grain boundary between two surface phases", + "type": "object", + "allOf": [ + { + "$ref": "../multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json" + } + ], + "properties": { + "edge_inclusion_tolerance": { + "description": "The tolerance to include atoms on the edge of each phase, in angstroms", + "type": "number", + "default": 1.0 + }, + "distance_tolerance": { + "description": "The distance tolerance to remove atoms that are too close, in angstroms", + "type": "number", + "default": 1.0 + } + } +} diff --git a/schema/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json b/schema/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json new file mode 100644 index 000000000..0886fa9af --- /dev/null +++ b/schema/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json @@ -0,0 +1,35 @@ +{ + "$id": "material/builders/defects/voronoi-interstitial-point-defect-builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Voronoi Interstitial Point Defect Builder Parameters", + "description": "Parameters for the Voronoi interstitial point defect builder", + "#comment": "According to https://github.com/materialsproject/pymatgen-analysis-defects/blob/e2cb285de8be07b38912ae1782285ef1f463a9a9/pymatgen/analysis/defects/generators.py#L343", + "type": "object", + "properties": { + "clustering_tol": { + "description": "Clustering tolerance for merging interstitial sites", + "type": "number", + "default": 0.5 + }, + "min_dist": { + "description": "Minimum distance between interstitial and nearest atom", + "type": "number", + "default": 0.9 + }, + "ltol": { + "description": "Tolerance for lattice matching", + "type": "number", + "default": 0.2 + }, + "stol": { + "description": "Tolerance for structure matching", + "type": "number", + "default": 0.3 + }, + "angle_tol": { + "description": "Angle tolerance for structure matching", + "type": "number", + "default": 5 + } + } +} From b70eeabbbc2316e7bdfc2341a8383b21ad2da56c Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 25 Mar 2025 21:02:09 -0700 Subject: [PATCH 16/25] update: add passivation params --- .../builder_parameters.json | 29 +++++++++++++++++++ .../surface/builder_parameters.json | 19 ++++++++++++ 2 files changed, 48 insertions(+) create mode 100644 schema/material/builders/passivation/coordination_based/builder_parameters.json create mode 100644 schema/material/builders/passivation/surface/builder_parameters.json diff --git a/schema/material/builders/passivation/coordination_based/builder_parameters.json b/schema/material/builders/passivation/coordination_based/builder_parameters.json new file mode 100644 index 000000000..520e7d0d1 --- /dev/null +++ b/schema/material/builders/passivation/coordination_based/builder_parameters.json @@ -0,0 +1,29 @@ +{ + "$id": "material/builders/passivation/coordination-based/builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Coordination Based Passivation Builder Parameters", + "description": "Parameters for the CoordinationPassivationBuilder", + "type": "object", + "allOf": [ + { + "$ref": "../surface/builder_parameters.json" + } + ], + "properties": { + "coordination_threshold": { + "description": "The coordination number threshold for an atom to be considered undercoordinated", + "type": "integer", + "default": 3 + }, + "bonds_to_passivate": { + "description": "The maximum number of bonds to passivate for each undercoordinated atom", + "type": "integer", + "default": 1 + }, + "symmetry_tolerance": { + "description": "The tolerance for symmetry comparison of vectors for bonds", + "type": "number", + "default": 0.1 + } + } +} diff --git a/schema/material/builders/passivation/surface/builder_parameters.json b/schema/material/builders/passivation/surface/builder_parameters.json new file mode 100644 index 000000000..c05c7cbb8 --- /dev/null +++ b/schema/material/builders/passivation/surface/builder_parameters.json @@ -0,0 +1,19 @@ +{ + "$id": "material/builders/passivation/surface/builder_parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Surface Passivation Builder Parameters", + "description": "Parameters for the SurfacePassivationBuilder, defining how atoms near the surface are detected and passivated", + "type": "object", + "properties": { + "shadowing_radius": { + "description": "Radius around each surface atom to exclude underlying atoms from passivation", + "type": "number", + "default": 2.5 + }, + "depth": { + "description": "Depth from the topmost (or bottommost) atom into the material to consider for passivation, accounting for features like islands, adatoms, and terraces", + "type": "number", + "default": 5.0 + } + } +} From f82028c3ff4adf65fbec18106ca91f74074acd37 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 25 Mar 2025 21:02:53 -0700 Subject: [PATCH 17/25] chore: add src and dist --- .../defects/base_defect_configuration.json | 657 ++++ .../materials_category/defects/enums.json | 40 + .../island_slab_defect_configuration.json | 753 ++++ .../surface_grain_boundary_configuration.json | 1352 +++++++ .../terrace_slab_defect_configuration.json | 707 ++++ .../defects/slab_defect_configuration.json | 666 ++++ .../passivation_configuration.json | 676 ++++ .../slab_grain_boundary_configuration.json | 2331 +++++++++++ .../adatom_configuration.json | 681 ++++ .../defect_pair_configuration.json | 3430 +++++++++++++++++ .../point_defect_configuration.json | 699 ++++ .../slab_point_defect_configuration.json | 724 ++++ .../interfaces/configuration.json | 1569 ++++++++ .../interfaces/nanoribbon/configuration.json | 1349 +++++++ .../interfaces/twisted/configuration.json | 1321 +++++++ .../perturbation/configuration.json | 852 ++++ .../two_dimensional/slab/configuration.json | 749 ++++ .../nanoparticle/ase_based/configuration.json | 683 ++++ .../nanoparticle/base_configuration.json | 663 ++++ .../slab_based/configuration.json | 701 ++++ .../sphere_based/configuration.json | 707 ++++ .../nanoribbon/configuration.json | 690 ++++ .../schema/reusable/material/slab/enums.json | 12 + .../material/slab/miller_indices.json | 33 + .../reusable/material/slab/repetitions.json | 18 + .../reusable/material/slab/termination.json | 23 + .../reusable/material/slab/thickness.json | 9 + .../schema/reusable/material/slab/vacuum.json | 9 + .../material/supercell_matrix_2d.json | 27 + .../material/supercell_matrix_3d.json | 34 + .../materials_category/defects/__init__.py | 3 + .../defects/base_defect_configuration.py | 424 ++ .../materials_category/defects/enums.py | 13 + .../defects/one_dimensional/__init__.py | 3 + .../island_slab_defect_configuration.py | 480 +++ .../surface_grain_boundary_configuration.py | 746 ++++ .../terrace_slab_defect_configuration.py | 445 +++ .../defects/slab_defect_configuration.py | 428 ++ .../defects/two_dimensional/__init__.py | 3 + .../passivation_configuration.py | 439 +++ .../slab_grain_boundary_configuration.py | 1161 ++++++ .../defects/zero_dimensional/__init__.py | 3 + .../zero_dimensional/adatom_configuration.py | 437 +++ .../defect_pair_configuration.py | 1690 ++++++++ .../point_defect_configuration.py | 453 +++ .../slab_point_defect_configuration.py | 465 +++ .../multi_material/interfaces/__init__.py | 3 + .../interfaces/configuration.py | 828 ++++ .../interfaces/nanoribbon/__init__.py | 3 + .../interfaces/twisted/__init__.py | 3 + .../perturbation/__init__.py | 3 + .../perturbation/configuration.py | 515 +++ .../two_dimensional/__init__.py | 3 + .../two_dimensional/slab/__init__.py | 5 + .../zero_dimensional/nanoparticle/__init__.py | 3 + .../nanoparticle/ase_based/__init__.py | 3 + .../nanoparticle/slab_based/__init__.py | 3 + .../nanoparticle/sphere_based/__init__.py | 3 + .../zero_dimensional/nanoribbon/__init__.py | 3 + .../esse/models/reusable/material/__init__.py | 3 + .../models/reusable/material/slab/__init__.py | 3 + .../models/reusable/material/slab/enums.py | 13 + .../reusable/material/slab/miller_indices.py | 16 + .../reusable/material/slab/repetitions.py | 20 + .../reusable/material/slab/termination.py | 18 + .../reusable/material/slab/thickness.py | 14 + .../models/reusable/material/slab/vacuum.py | 14 + .../reusable/material/supercell_matrix_2d.py | 20 + .../reusable/material/supercell_matrix_3d.py | 20 + 69 files changed, 30877 insertions(+) create mode 100644 dist/js/schema/materials_category/defects/base_defect_configuration.json create mode 100644 dist/js/schema/materials_category/defects/enums.json create mode 100644 dist/js/schema/materials_category/defects/one_dimensional/island_slab_defect_configuration.json create mode 100644 dist/js/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json create mode 100644 dist/js/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json create mode 100644 dist/js/schema/materials_category/defects/slab_defect_configuration.json create mode 100644 dist/js/schema/materials_category/defects/two_dimensional/passivation_configuration.json create mode 100644 dist/js/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json create mode 100644 dist/js/schema/materials_category/defects/zero_dimensional/adatom_configuration.json create mode 100644 dist/js/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json create mode 100644 dist/js/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json create mode 100644 dist/js/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json create mode 100644 dist/js/schema/materials_category/multi_material/interfaces/configuration.json create mode 100644 dist/js/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json create mode 100644 dist/js/schema/materials_category/multi_material/interfaces/twisted/configuration.json create mode 100644 dist/js/schema/materials_category/perturbation/configuration.json create mode 100644 dist/js/schema/materials_category/single_material/two_dimensional/slab/configuration.json create mode 100644 dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json create mode 100644 dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json create mode 100644 dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json create mode 100644 dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json create mode 100644 dist/js/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json create mode 100644 dist/js/schema/reusable/material/slab/enums.json create mode 100644 dist/js/schema/reusable/material/slab/miller_indices.json create mode 100644 dist/js/schema/reusable/material/slab/repetitions.json create mode 100644 dist/js/schema/reusable/material/slab/termination.json create mode 100644 dist/js/schema/reusable/material/slab/thickness.json create mode 100644 dist/js/schema/reusable/material/slab/vacuum.json create mode 100644 dist/js/schema/reusable/material/supercell_matrix_2d.json create mode 100644 dist/js/schema/reusable/material/supercell_matrix_3d.json create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/__init__.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/base_defect_configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/enums.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/__init__.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/island_slab_defect_configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/slab_defect_configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/__init__.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/passivation_configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/__init__.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom_configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair_configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/point_defect_configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/slab_point_defect_configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/__init__.py create mode 100644 src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/nanoribbon/__init__.py create mode 100644 src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/twisted/__init__.py create mode 100644 src/py/mat3ra/esse/models/materials_category/perturbation/__init__.py create mode 100644 src/py/mat3ra/esse/models/materials_category/perturbation/configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/single_material/two_dimensional/__init__.py create mode 100644 src/py/mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/__init__.py create mode 100644 src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/__init__.py create mode 100644 src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/__init__.py create mode 100644 src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/__init__.py create mode 100644 src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/__init__.py create mode 100644 src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoribbon/__init__.py create mode 100644 src/py/mat3ra/esse/models/reusable/material/__init__.py create mode 100644 src/py/mat3ra/esse/models/reusable/material/slab/__init__.py create mode 100644 src/py/mat3ra/esse/models/reusable/material/slab/enums.py create mode 100644 src/py/mat3ra/esse/models/reusable/material/slab/miller_indices.py create mode 100644 src/py/mat3ra/esse/models/reusable/material/slab/repetitions.py create mode 100644 src/py/mat3ra/esse/models/reusable/material/slab/termination.py create mode 100644 src/py/mat3ra/esse/models/reusable/material/slab/thickness.py create mode 100644 src/py/mat3ra/esse/models/reusable/material/slab/vacuum.py create mode 100644 src/py/mat3ra/esse/models/reusable/material/supercell_matrix_2d.py create mode 100644 src/py/mat3ra/esse/models/reusable/material/supercell_matrix_3d.py diff --git a/dist/js/schema/materials_category/defects/base_defect_configuration.json b/dist/js/schema/materials_category/defects/base_defect_configuration.json new file mode 100644 index 000000000..55e514898 --- /dev/null +++ b/dist/js/schema/materials_category/defects/base_defect_configuration.json @@ -0,0 +1,657 @@ +{ + "$id": "materials-category/defects/base-defect-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Base Defect Configuration", + "description": "Base configuration for all defect types", + "type": "object", + "required": [ + "crystal" + ], + "properties": { + "crystal": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/defects/enums.json b/dist/js/schema/materials_category/defects/enums.json new file mode 100644 index 000000000..f19ced3b1 --- /dev/null +++ b/dist/js/schema/materials_category/defects/enums.json @@ -0,0 +1,40 @@ +{ + "$id": "materials-category/defects/enums", + "$schema": "http://json-schema.org/draft-07/schema#", + "atomPlacementMethod": { + "enum": [ + "coordinate", + "closest_site", + "equidistant", + "crystal_site", + "voronoi_site" + ] + }, + "pointDefectType": { + "enum": [ + "vacancy", + "substitution", + "interstitial", + "adatom" + ] + }, + "slabDefectType": { + "enum": [ + "island", + "terrace" + ] + }, + "complexDefectType": { + "enum": [ + "pair" + ] + }, + "coordinatesShape": { + "enum": [ + "sphere", + "cylinder", + "rectangle", + "triangular_prism" + ] + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/defects/one_dimensional/island_slab_defect_configuration.json b/dist/js/schema/materials_category/defects/one_dimensional/island_slab_defect_configuration.json new file mode 100644 index 000000000..fb2b7b9ae --- /dev/null +++ b/dist/js/schema/materials_category/defects/one_dimensional/island_slab_defect_configuration.json @@ -0,0 +1,753 @@ +{ + "$id": "materials-category/defects/one-dimensional/island-slab-defect-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Island Slab Defect Configuration", + "description": "Configuration for an island defect on a slab surface", + "type": "object", + "required": [ + "crystal" + ], + "properties": { + "defect_type": { + "const": "island" + }, + "condition": { + "description": "Spatial condition defining the shape of the island", + "type": "object", + "required": [ + "shape" + ], + "properties": { + "shape": { + "enum": [ + "sphere", + "cylinder", + "rectangle", + "triangular_prism" + ] + }, + "center_position": { + "description": "Center position for symmetric shapes", + "type": "array", + "minItems": 2, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "radius": { + "description": "Radius for circular shapes", + "type": "number", + "minimum": 0 + }, + "min_z": { + "description": "Minimum z-coordinate in Angstroms", + "type": "number" + }, + "max_z": { + "description": "Maximum z-coordinate in Angstroms", + "type": "number" + }, + "min_coordinate": { + "description": "Minimum coordinates for box shapes", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "max_coordinate": { + "description": "Maximum coordinates for box shapes", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "position_on_surface_1": { + "description": "First vertex for triangular prism", + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "number" + } + }, + "position_on_surface_2": { + "description": "Second vertex for triangular prism", + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "number" + } + }, + "position_on_surface_3": { + "description": "Third vertex for triangular prism", + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "number" + } + } + } + }, + "number_of_added_layers": { + "description": "Number of layers to add to the slab", + "type": [ + "integer", + "number" + ], + "minimum": 0, + "default": 1 + }, + "crystal": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json b/dist/js/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json new file mode 100644 index 000000000..c51439048 --- /dev/null +++ b/dist/js/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json @@ -0,0 +1,1352 @@ +{ + "$id": "materials-category/defects/one-dimensional/surface-grain-boundary-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Surface Grain Boundary Configuration", + "description": "Configuration for creating a surface grain boundary", + "type": "object", + "required": [ + "film" + ], + "properties": { + "gap": { + "description": "The gap between the two phases", + "type": "number", + "default": 0 + }, + "xy_supercell_matrix": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Supercell Matrix 2D", + "description": "Supercell matrix for xy plane transformations", + "type": "array", + "minItems": 2, + "maxItems": 2, + "default": [ + [ + 1, + 0 + ], + [ + 0, + 1 + ] + ], + "items": { + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "integer" + } + } + }, + "film": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "substrate": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "twist_angle": { + "description": "Twist angle in degrees", + "type": "number", + "default": 0 + }, + "distance_z": { + "description": "Vertical distance between layers in Angstroms", + "type": "number", + "minimum": 0, + "default": 3 + }, + "vacuum": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json b/dist/js/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json new file mode 100644 index 000000000..1e7acd4cc --- /dev/null +++ b/dist/js/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json @@ -0,0 +1,707 @@ +{ + "$id": "materials-category/defects/one-dimensional/terrace-slab-defect-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Terrace Slab Defect Configuration", + "description": "Configuration for a terrace defect on a slab surface", + "type": "object", + "required": [ + "crystal" + ], + "properties": { + "defect_type": { + "const": "terrace" + }, + "cut_direction": { + "description": "Direction of the cut as lattice vector", + "type": "array", + "minItems": 3, + "maxItems": 3, + "default": [ + 1, + 0, + 0 + ], + "items": { + "type": "integer" + } + }, + "pivot_coordinate": { + "description": "Pivot coordinate where the cut plane passes through", + "type": "array", + "minItems": 3, + "maxItems": 3, + "default": [ + 0.5, + 0.5, + 0.5 + ], + "items": { + "type": "number" + } + }, + "use_cartesian_coordinates": { + "description": "Whether to use Cartesian coordinates", + "type": "boolean", + "default": false + }, + "rotate_to_match_pbc": { + "description": "Whether to rotate the slab to match periodic boundary conditions", + "type": "boolean", + "default": true + }, + "number_of_added_layers": { + "description": "Number of layers to add to the slab", + "type": [ + "integer", + "number" + ], + "minimum": 0, + "default": 1 + }, + "crystal": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/defects/slab_defect_configuration.json b/dist/js/schema/materials_category/defects/slab_defect_configuration.json new file mode 100644 index 000000000..c9fd8f5dd --- /dev/null +++ b/dist/js/schema/materials_category/defects/slab_defect_configuration.json @@ -0,0 +1,666 @@ +{ + "$id": "materials-category/defects/slab-defect-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab Defect Configuration", + "description": "Base configuration for defects in slab structures", + "type": "object", + "required": [ + "crystal" + ], + "properties": { + "number_of_added_layers": { + "description": "Number of layers to add to the slab", + "type": [ + "integer", + "number" + ], + "minimum": 0, + "default": 1 + }, + "crystal": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/defects/two_dimensional/passivation_configuration.json b/dist/js/schema/materials_category/defects/two_dimensional/passivation_configuration.json new file mode 100644 index 000000000..710f58a70 --- /dev/null +++ b/dist/js/schema/materials_category/defects/two_dimensional/passivation_configuration.json @@ -0,0 +1,676 @@ +{ + "$id": "materials-category/defects/two-dimensional/passivation-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Passivation Configuration", + "description": "Configuration for passivating a slab surface", + "type": "object", + "required": [ + "slab" + ], + "properties": { + "slab": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "passivant": { + "description": "The passivating element", + "type": "string", + "default": "H" + }, + "bond_length": { + "description": "The bond length between surface atoms and passivants", + "type": "number", + "minimum": 0, + "default": 1 + }, + "surface": { + "$comment": "The surface types used by passivation and surface analysis", + "enum": [ + "top", + "bottom", + "both" + ] + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json b/dist/js/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json new file mode 100644 index 000000000..7e2890228 --- /dev/null +++ b/dist/js/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json @@ -0,0 +1,2331 @@ +{ + "$id": "materials-category/defects/two-dimensional/slab-grain-boundary-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab Grain Boundary Configuration", + "description": "Configuration for a grain boundary between two phases with different surfaces facing each other", + "type": "object", + "required": [ + "phase_1_configuration", + "phase_2_configuration", + "phase_1_termination", + "phase_2_termination", + "slab_configuration" + ], + "properties": { + "phase_1_configuration": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "SlabConfiguration", + "description": "Configuration for creating a slab from a bulk material", + "type": "object", + "required": [ + "bulk" + ], + "properties": { + "bulk": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "miller_indices": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Miller Indices", + "description": "Miller indices for crystallographic plane designation", + "default": [ + 0, + 0, + 1 + ], + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + }, + "thickness": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Thickness", + "description": "Number of atomic layers in a structural component", + "type": "integer", + "minimum": 1, + "default": 1 + }, + "vacuum": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 + }, + "xy_supercell_matrix": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Supercell Matrix 2D", + "description": "Supercell matrix for xy plane transformations", + "type": "array", + "minItems": 2, + "maxItems": 2, + "default": [ + [ + 1, + 0 + ], + [ + 0, + 1 + ] + ], + "items": { + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "integer" + } + } + }, + "use_conventional_cell": { + "title": "Use Conventional Cell", + "description": "Whether to use conventional cell", + "type": "boolean", + "default": true + }, + "use_orthogonal_z": { + "title": "Use Orthogonal Z", + "description": "Whether to make z-axis orthogonal", + "type": "boolean", + "default": false + }, + "make_primitive": { + "title": "Make Primitive", + "description": "Whether to make the slab primitive", + "type": "boolean", + "default": false + } + } + }, + "phase_2_configuration": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "SlabConfiguration", + "description": "Configuration for creating a slab from a bulk material", + "type": "object", + "required": [ + "bulk" + ], + "properties": { + "bulk": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "miller_indices": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Miller Indices", + "description": "Miller indices for crystallographic plane designation", + "default": [ + 0, + 0, + 1 + ], + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + }, + "thickness": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Thickness", + "description": "Number of atomic layers in a structural component", + "type": "integer", + "minimum": 1, + "default": 1 + }, + "vacuum": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 + }, + "xy_supercell_matrix": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Supercell Matrix 2D", + "description": "Supercell matrix for xy plane transformations", + "type": "array", + "minItems": 2, + "maxItems": 2, + "default": [ + [ + 1, + 0 + ], + [ + 0, + 1 + ] + ], + "items": { + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "integer" + } + } + }, + "use_conventional_cell": { + "title": "Use Conventional Cell", + "description": "Whether to use conventional cell", + "type": "boolean", + "default": true + }, + "use_orthogonal_z": { + "title": "Use Orthogonal Z", + "description": "Whether to make z-axis orthogonal", + "type": "boolean", + "default": false + }, + "make_primitive": { + "title": "Make Primitive", + "description": "Whether to make the slab primitive", + "type": "boolean", + "default": false + } + } + }, + "phase_1_termination": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Termination", + "description": "Defines a specific termination of a slab", + "type": "object", + "required": [ + "chemical_elements", + "space_group_symmetry_label" + ], + "properties": { + "chemical_elements": { + "title": "Chemical Elements", + "description": "Chemical elements at the termination", + "type": "string" + }, + "space_group_symmetry_label": { + "title": "Space Group Symmetry Label", + "description": "Space group symmetry designation for the termination", + "type": "string" + } + } + }, + "phase_2_termination": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Termination", + "description": "Defines a specific termination of a slab", + "type": "object", + "required": [ + "chemical_elements", + "space_group_symmetry_label" + ], + "properties": { + "chemical_elements": { + "title": "Chemical Elements", + "description": "Chemical elements at the termination", + "type": "string" + }, + "space_group_symmetry_label": { + "title": "Space Group Symmetry Label", + "description": "Space group symmetry designation for the termination", + "type": "string" + } + } + }, + "gap": { + "description": "The gap between the two phases, in Angstroms", + "type": "number", + "default": 3 + }, + "slab_configuration": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "SlabConfiguration", + "description": "Configuration for creating a slab from a bulk material", + "type": "object", + "required": [ + "bulk" + ], + "properties": { + "bulk": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "miller_indices": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Miller Indices", + "description": "Miller indices for crystallographic plane designation", + "default": [ + 0, + 0, + 1 + ], + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + }, + "thickness": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Thickness", + "description": "Number of atomic layers in a structural component", + "type": "integer", + "minimum": 1, + "default": 1 + }, + "vacuum": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 + }, + "xy_supercell_matrix": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Supercell Matrix 2D", + "description": "Supercell matrix for xy plane transformations", + "type": "array", + "minItems": 2, + "maxItems": 2, + "default": [ + [ + 1, + 0 + ], + [ + 0, + 1 + ] + ], + "items": { + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "integer" + } + } + }, + "use_conventional_cell": { + "title": "Use Conventional Cell", + "description": "Whether to use conventional cell", + "type": "boolean", + "default": true + }, + "use_orthogonal_z": { + "title": "Use Orthogonal Z", + "description": "Whether to make z-axis orthogonal", + "type": "boolean", + "default": false + }, + "make_primitive": { + "title": "Make Primitive", + "description": "Whether to make the slab primitive", + "type": "boolean", + "default": false + } + } + }, + "slab_termination": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Termination", + "description": "Defines a specific termination of a slab", + "type": "object", + "required": [ + "chemical_elements", + "space_group_symmetry_label" + ], + "properties": { + "chemical_elements": { + "title": "Chemical Elements", + "description": "Chemical elements at the termination", + "type": "string" + }, + "space_group_symmetry_label": { + "title": "Space Group Symmetry Label", + "description": "Space group symmetry designation for the termination", + "type": "string" + } + } + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/defects/zero_dimensional/adatom_configuration.json b/dist/js/schema/materials_category/defects/zero_dimensional/adatom_configuration.json new file mode 100644 index 000000000..02962d207 --- /dev/null +++ b/dist/js/schema/materials_category/defects/zero_dimensional/adatom_configuration.json @@ -0,0 +1,681 @@ +{ + "$id": "materials-category/defects/zero-dimensional/adatom-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Adatom Configuration", + "description": "Base configuration for adatom defects on a surface", + "type": "object", + "required": [ + "chemical_element", + "crystal", + "distance_z", + "position_on_surface" + ], + "properties": { + "defect_type": { + "const": "adatom" + }, + "position_on_surface": { + "description": "Position on the surface in 2D crystal coordinates", + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "number" + } + }, + "distance_z": { + "description": "Distance from the surface in Angstroms", + "type": "number", + "minimum": 0 + }, + "chemical_element": { + "description": "Chemical element of the adatom", + "type": "string" + }, + "crystal": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json b/dist/js/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json new file mode 100644 index 000000000..e1988f686 --- /dev/null +++ b/dist/js/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json @@ -0,0 +1,3430 @@ +{ + "$id": "materials-category/defects/zero-dimensional/defect-pair-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Point Defect Pair Configuration", + "description": "Configuration for a pair of point defects", + "type": "object", + "required": [ + "crystal", + "primary_defect_configuration", + "secondary_defect_configuration" + ], + "properties": { + "defect_type": { + "enum": [ + "pair" + ] + }, + "primary_defect_configuration": { + "description": "Configuration for the first defect", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Point Defect Configuration", + "description": "Configuration for point defects in a crystal", + "type": "object", + "required": [ + "coordinate", + "crystal", + "defect_type" + ], + "properties": { + "defect_type": { + "enum": [ + "vacancy", + "substitution", + "interstitial", + "adatom" + ] + }, + "coordinate": { + "description": "The crystal coordinate of the defect", + "type": "array", + "minItems": 3, + "maxItems": 3, + "default": [ + 0, + 0, + 0 + ], + "items": { + "type": "number" + } + }, + "chemical_element": { + "description": "The chemical element for substitution or interstitial defects", + "type": "string" + }, + "use_cartesian_coordinates": { + "description": "Whether coordinates are in cartesian rather than fractional coordinates", + "type": "boolean", + "default": false + }, + "placement_method": { + "enum": [ + "coordinate", + "closest_site", + "equidistant", + "crystal_site", + "voronoi_site" + ] + }, + "crystal": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Adatom Configuration", + "description": "Base configuration for adatom defects on a surface", + "type": "object", + "required": [ + "chemical_element", + "crystal", + "distance_z", + "position_on_surface" + ], + "properties": { + "defect_type": { + "const": "adatom" + }, + "position_on_surface": { + "description": "Position on the surface in 2D crystal coordinates", + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "number" + } + }, + "distance_z": { + "description": "Distance from the surface in Angstroms", + "type": "number", + "minimum": 0 + }, + "chemical_element": { + "description": "Chemical element of the adatom", + "type": "string" + }, + "crystal": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + } + } + } + ] + }, + "secondary_defect_configuration": { + "description": "Configuration for the second defect", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Point Defect Configuration", + "description": "Configuration for point defects in a crystal", + "type": "object", + "required": [ + "coordinate", + "crystal", + "defect_type" + ], + "properties": { + "defect_type": { + "enum": [ + "vacancy", + "substitution", + "interstitial", + "adatom" + ] + }, + "coordinate": { + "description": "The crystal coordinate of the defect", + "type": "array", + "minItems": 3, + "maxItems": 3, + "default": [ + 0, + 0, + 0 + ], + "items": { + "type": "number" + } + }, + "chemical_element": { + "description": "The chemical element for substitution or interstitial defects", + "type": "string" + }, + "use_cartesian_coordinates": { + "description": "Whether coordinates are in cartesian rather than fractional coordinates", + "type": "boolean", + "default": false + }, + "placement_method": { + "enum": [ + "coordinate", + "closest_site", + "equidistant", + "crystal_site", + "voronoi_site" + ] + }, + "crystal": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Adatom Configuration", + "description": "Base configuration for adatom defects on a surface", + "type": "object", + "required": [ + "chemical_element", + "crystal", + "distance_z", + "position_on_surface" + ], + "properties": { + "defect_type": { + "const": "adatom" + }, + "position_on_surface": { + "description": "Position on the surface in 2D crystal coordinates", + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "number" + } + }, + "distance_z": { + "description": "Distance from the surface in Angstroms", + "type": "number", + "minimum": 0 + }, + "chemical_element": { + "description": "Chemical element of the adatom", + "type": "string" + }, + "crystal": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + } + } + } + ] + }, + "crystal": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json b/dist/js/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json new file mode 100644 index 000000000..155449e1e --- /dev/null +++ b/dist/js/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json @@ -0,0 +1,699 @@ +{ + "$id": "materials-category/defects/zero-dimensional/point-defect-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Point Defect Configuration", + "description": "Configuration for point defects in a crystal", + "type": "object", + "required": [ + "coordinate", + "crystal", + "defect_type" + ], + "properties": { + "defect_type": { + "enum": [ + "vacancy", + "substitution", + "interstitial", + "adatom" + ] + }, + "coordinate": { + "description": "The crystal coordinate of the defect", + "type": "array", + "minItems": 3, + "maxItems": 3, + "default": [ + 0, + 0, + 0 + ], + "items": { + "type": "number" + } + }, + "chemical_element": { + "description": "The chemical element for substitution or interstitial defects", + "type": "string" + }, + "use_cartesian_coordinates": { + "description": "Whether coordinates are in cartesian rather than fractional coordinates", + "type": "boolean", + "default": false + }, + "placement_method": { + "enum": [ + "coordinate", + "closest_site", + "equidistant", + "crystal_site", + "voronoi_site" + ] + }, + "crystal": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json b/dist/js/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json new file mode 100644 index 000000000..fab02cebd --- /dev/null +++ b/dist/js/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json @@ -0,0 +1,724 @@ +{ + "$id": "materials-category/defects/zero-dimensional/slab-point-defect-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab Point Defect Configuration", + "description": "Configuration for point defects on a slab surface", + "type": "object", + "required": [ + "coordinate", + "crystal", + "defect_type", + "distance_z", + "position_on_surface" + ], + "properties": { + "position_on_surface": { + "description": "Position on the slab surface in 2D crystal coordinates", + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "number" + } + }, + "distance_z": { + "description": "Distance from the surface in Angstroms", + "type": "number", + "minimum": 0 + }, + "number_of_added_layers": { + "description": "Number of layers to add to the slab", + "type": [ + "integer", + "number" + ], + "minimum": 0, + "default": 1 + }, + "crystal": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "defect_type": { + "enum": [ + "vacancy", + "substitution", + "interstitial", + "adatom" + ] + }, + "coordinate": { + "description": "The crystal coordinate of the defect", + "type": "array", + "minItems": 3, + "maxItems": 3, + "default": [ + 0, + 0, + 0 + ], + "items": { + "type": "number" + } + }, + "chemical_element": { + "description": "The chemical element for substitution or interstitial defects", + "type": "string" + }, + "use_cartesian_coordinates": { + "description": "Whether coordinates are in cartesian rather than fractional coordinates", + "type": "boolean", + "default": false + }, + "placement_method": { + "enum": [ + "coordinate", + "closest_site", + "equidistant", + "crystal_site", + "voronoi_site" + ] + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/multi_material/interfaces/configuration.json b/dist/js/schema/materials_category/multi_material/interfaces/configuration.json new file mode 100644 index 000000000..55d20e6b6 --- /dev/null +++ b/dist/js/schema/materials_category/multi_material/interfaces/configuration.json @@ -0,0 +1,1569 @@ +{ + "$id": "materials-category/multi-material/interfaces/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Interface Configuration", + "description": "Configuration for an interface between two slabs", + "type": "object", + "required": [ + "film_configuration", + "substrate_configuration", + "film_termination", + "substrate_termination" + ], + "properties": { + "film_configuration": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "SlabConfiguration", + "description": "Configuration for creating a slab from a bulk material", + "type": "object", + "required": [ + "bulk" + ], + "properties": { + "bulk": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "miller_indices": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Miller Indices", + "description": "Miller indices for crystallographic plane designation", + "default": [ + 0, + 0, + 1 + ], + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + }, + "thickness": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Thickness", + "description": "Number of atomic layers in a structural component", + "type": "integer", + "minimum": 1, + "default": 1 + }, + "vacuum": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 + }, + "xy_supercell_matrix": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Supercell Matrix 2D", + "description": "Supercell matrix for xy plane transformations", + "type": "array", + "minItems": 2, + "maxItems": 2, + "default": [ + [ + 1, + 0 + ], + [ + 0, + 1 + ] + ], + "items": { + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "integer" + } + } + }, + "use_conventional_cell": { + "title": "Use Conventional Cell", + "description": "Whether to use conventional cell", + "type": "boolean", + "default": true + }, + "use_orthogonal_z": { + "title": "Use Orthogonal Z", + "description": "Whether to make z-axis orthogonal", + "type": "boolean", + "default": false + }, + "make_primitive": { + "title": "Make Primitive", + "description": "Whether to make the slab primitive", + "type": "boolean", + "default": false + } + } + }, + "substrate_configuration": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "SlabConfiguration", + "description": "Configuration for creating a slab from a bulk material", + "type": "object", + "required": [ + "bulk" + ], + "properties": { + "bulk": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "miller_indices": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Miller Indices", + "description": "Miller indices for crystallographic plane designation", + "default": [ + 0, + 0, + 1 + ], + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + }, + "thickness": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Thickness", + "description": "Number of atomic layers in a structural component", + "type": "integer", + "minimum": 1, + "default": 1 + }, + "vacuum": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 + }, + "xy_supercell_matrix": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Supercell Matrix 2D", + "description": "Supercell matrix for xy plane transformations", + "type": "array", + "minItems": 2, + "maxItems": 2, + "default": [ + [ + 1, + 0 + ], + [ + 0, + 1 + ] + ], + "items": { + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "integer" + } + } + }, + "use_conventional_cell": { + "title": "Use Conventional Cell", + "description": "Whether to use conventional cell", + "type": "boolean", + "default": true + }, + "use_orthogonal_z": { + "title": "Use Orthogonal Z", + "description": "Whether to make z-axis orthogonal", + "type": "boolean", + "default": false + }, + "make_primitive": { + "title": "Make Primitive", + "description": "Whether to make the slab primitive", + "type": "boolean", + "default": false + } + } + }, + "film_termination": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Termination", + "description": "Defines a specific termination of a slab", + "type": "object", + "required": [ + "chemical_elements", + "space_group_symmetry_label" + ], + "properties": { + "chemical_elements": { + "title": "Chemical Elements", + "description": "Chemical elements at the termination", + "type": "string" + }, + "space_group_symmetry_label": { + "title": "Space Group Symmetry Label", + "description": "Space group symmetry designation for the termination", + "type": "string" + } + } + }, + "substrate_termination": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Termination", + "description": "Defines a specific termination of a slab", + "type": "object", + "required": [ + "chemical_elements", + "space_group_symmetry_label" + ], + "properties": { + "chemical_elements": { + "title": "Chemical Elements", + "description": "Chemical elements at the termination", + "type": "string" + }, + "space_group_symmetry_label": { + "title": "Space Group Symmetry Label", + "description": "Space group symmetry designation for the termination", + "type": "string" + } + } + }, + "distance_z": { + "description": "The distance between the film and substrate in Angstroms", + "type": "number", + "minimum": 0, + "default": 3 + }, + "vacuum": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json b/dist/js/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json new file mode 100644 index 000000000..b6ddbe4bd --- /dev/null +++ b/dist/js/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json @@ -0,0 +1,1349 @@ +{ + "$id": "materials-category/multi-material/interfaces/nanoribbon/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "NanoRibbon Twisted Interface Configuration", + "description": "Configuration for creating a twisted interface between two nanoribbons", + "type": "object", + "required": [ + "film" + ], + "properties": { + "ribbon_width": { + "description": "Width of the nanoribbon in unit cells", + "type": "integer", + "minimum": 1, + "default": 1 + }, + "ribbon_length": { + "description": "Length of the nanoribbon in unit cells", + "type": "integer", + "minimum": 1, + "default": 1 + }, + "vacuum_x": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 + }, + "vacuum_y": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 + }, + "film": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "substrate": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "twist_angle": { + "description": "Twist angle in degrees", + "type": "number", + "default": 0 + }, + "distance_z": { + "description": "Vertical distance between layers in Angstroms", + "type": "number", + "minimum": 0, + "default": 3 + }, + "vacuum": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/multi_material/interfaces/twisted/configuration.json b/dist/js/schema/materials_category/multi_material/interfaces/twisted/configuration.json new file mode 100644 index 000000000..924448454 --- /dev/null +++ b/dist/js/schema/materials_category/multi_material/interfaces/twisted/configuration.json @@ -0,0 +1,1321 @@ +{ + "$id": "materials-category/multi-material/interfaces/twisted/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Twisted Interface Configuration", + "description": "Configuration for creating a twisted interface between two layers", + "type": "object", + "required": [ + "film" + ], + "properties": { + "film": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "substrate": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "twist_angle": { + "description": "Twist angle in degrees", + "type": "number", + "default": 0 + }, + "distance_z": { + "description": "Vertical distance between layers in Angstroms", + "type": "number", + "minimum": 0, + "default": 3 + }, + "vacuum": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/perturbation/configuration.json b/dist/js/schema/materials_category/perturbation/configuration.json new file mode 100644 index 000000000..06251e229 --- /dev/null +++ b/dist/js/schema/materials_category/perturbation/configuration.json @@ -0,0 +1,852 @@ +{ + "$id": "materials-category/perturbation/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Perturbation Configuration", + "description": "Configuration for applying geometric perturbation to a material", + "definitions": { + "perturbationFunctionHolder": { + "title": "Perturbation Function Holder", + "description": "Holds a mathematical function for geometric perturbation", + "type": "object", + "required": [ + "type", + "function", + "variables" + ], + "properties": { + "type": { + "description": "The type of function holder", + "type": "string", + "const": "PerturbationFunctionHolder" + }, + "function": { + "description": "String representation of the mathematical function", + "type": "string" + }, + "variables": { + "description": "List of variable names used in the function", + "type": "array", + "default": [ + "x", + "y", + "z" + ], + "items": { + "type": "string" + } + } + } + }, + "sineWavePerturbationFunctionHolder": { + "title": "Sine Wave Perturbation Function Holder", + "description": "Holds a sine wave function for geometric perturbation", + "type": "object", + "required": [ + "type", + "function", + "variables" + ], + "properties": { + "type": { + "description": "The type of function holder", + "type": "string", + "const": "SineWavePerturbationFunctionHolder" + }, + "amplitude": { + "description": "Amplitude of the sine wave", + "type": "number", + "default": 0.05 + }, + "wavelength": { + "description": "Wavelength of the sine wave", + "type": "number", + "default": 1 + }, + "phase": { + "description": "Phase of the sine wave", + "type": "number", + "default": 0 + }, + "axis": { + "description": "The axis along which the sine wave is applied", + "type": "string", + "enum": [ + "x", + "y", + "z" + ], + "default": "x" + }, + "function": { + "description": "String representation of the mathematical function", + "type": "string" + }, + "variables": { + "description": "List of variable names used in the function", + "type": "array", + "default": [ + "x", + "y", + "z" + ], + "items": { + "type": "string" + } + } + } + } + }, + "type": "object", + "required": [ + "material", + "perturbation_function" + ], + "properties": { + "material": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "perturbation_function": { + "description": "The perturbation function to apply", + "oneOf": [ + { + "title": "Perturbation Function Holder", + "description": "Holds a mathematical function for geometric perturbation", + "type": "object", + "required": [ + "type", + "function", + "variables" + ], + "properties": { + "type": { + "description": "The type of function holder", + "type": "string", + "const": "PerturbationFunctionHolder" + }, + "function": { + "description": "String representation of the mathematical function", + "type": "string" + }, + "variables": { + "description": "List of variable names used in the function", + "type": "array", + "default": [ + "x", + "y", + "z" + ], + "items": { + "type": "string" + } + } + } + }, + { + "title": "Sine Wave Perturbation Function Holder", + "description": "Holds a sine wave function for geometric perturbation", + "type": "object", + "required": [ + "type", + "function", + "variables" + ], + "properties": { + "type": { + "description": "The type of function holder", + "type": "string", + "const": "SineWavePerturbationFunctionHolder" + }, + "amplitude": { + "description": "Amplitude of the sine wave", + "type": "number", + "default": 0.05 + }, + "wavelength": { + "description": "Wavelength of the sine wave", + "type": "number", + "default": 1 + }, + "phase": { + "description": "Phase of the sine wave", + "type": "number", + "default": 0 + }, + "axis": { + "description": "The axis along which the sine wave is applied", + "type": "string", + "enum": [ + "x", + "y", + "z" + ], + "default": "x" + }, + "function": { + "description": "String representation of the mathematical function", + "type": "string" + }, + "variables": { + "description": "List of variable names used in the function", + "type": "array", + "default": [ + "x", + "y", + "z" + ], + "items": { + "type": "string" + } + } + } + } + ] + }, + "use_cartesian_coordinates": { + "description": "Whether to use cartesian coordinates for perturbation", + "type": "boolean", + "default": true + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/single_material/two_dimensional/slab/configuration.json b/dist/js/schema/materials_category/single_material/two_dimensional/slab/configuration.json new file mode 100644 index 000000000..81358b848 --- /dev/null +++ b/dist/js/schema/materials_category/single_material/two_dimensional/slab/configuration.json @@ -0,0 +1,749 @@ +{ + "$id": "materials-category/single-material/two-dimensional/slab/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "SlabConfiguration", + "description": "Configuration for creating a slab from a bulk material", + "type": "object", + "required": [ + "bulk" + ], + "properties": { + "bulk": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "miller_indices": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Miller Indices", + "description": "Miller indices for crystallographic plane designation", + "default": [ + 0, + 0, + 1 + ], + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + }, + "thickness": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Thickness", + "description": "Number of atomic layers in a structural component", + "type": "integer", + "minimum": 1, + "default": 1 + }, + "vacuum": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 + }, + "xy_supercell_matrix": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Supercell Matrix 2D", + "description": "Supercell matrix for xy plane transformations", + "type": "array", + "minItems": 2, + "maxItems": 2, + "default": [ + [ + 1, + 0 + ], + [ + 0, + 1 + ] + ], + "items": { + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "integer" + } + } + }, + "use_conventional_cell": { + "title": "Use Conventional Cell", + "description": "Whether to use conventional cell", + "type": "boolean", + "default": true + }, + "use_orthogonal_z": { + "title": "Use Orthogonal Z", + "description": "Whether to make z-axis orthogonal", + "type": "boolean", + "default": false + }, + "make_primitive": { + "title": "Make Primitive", + "description": "Whether to make the slab primitive", + "type": "boolean", + "default": false + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json new file mode 100644 index 000000000..fdc77cf84 --- /dev/null +++ b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json @@ -0,0 +1,683 @@ +{ + "$id": "materials-category/single-material/zero-dimensional/nanoparticle/ase-based/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "ASE-Based Nanoparticle Configuration", + "description": "Configuration for nanoparticles created using ASE constructors", + "type": "object", + "required": [ + "material", + "shape" + ], + "properties": { + "shape": { + "description": "Enum for supported nanoparticle shapes", + "type": "string", + "enum": [ + "icosahedron", + "octahedron", + "decahedron", + "simple_cubic", + "face_centered_cubic", + "body_centered_cubic", + "hexagonal_closed_packed", + "wulff_construction" + ] + }, + "parameters": { + "description": "Shape-specific parameters to pass to the ASE constructor", + "type": "object", + "additionalProperties": true + }, + "material": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "vacuum_padding": { + "description": "Vacuum padding around the nanoparticle in Angstroms", + "type": "number", + "minimum": 0, + "default": 10 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json new file mode 100644 index 000000000..82f2a003b --- /dev/null +++ b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json @@ -0,0 +1,663 @@ +{ + "$id": "materials-category/single-material/zero-dimensional/nanoparticle/base-configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Base Nanoparticle Configuration", + "description": "Base configuration for all nanoparticle types", + "type": "object", + "required": [ + "material" + ], + "properties": { + "material": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "vacuum_padding": { + "description": "Vacuum padding around the nanoparticle in Angstroms", + "type": "number", + "minimum": 0, + "default": 10 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json new file mode 100644 index 000000000..8044bdbae --- /dev/null +++ b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json @@ -0,0 +1,701 @@ +{ + "$id": "materials-category/single-material/zero-dimensional/nanoparticle/slab-based/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab-Based Nanoparticle Configuration", + "description": "Configuration for nanoparticles created by filtering slabs", + "type": "object", + "required": [ + "material" + ], + "properties": { + "supercell_size": { + "description": "Size of the supercell in the xy-plane", + "type": "integer", + "minimum": 1, + "default": 1 + }, + "orientation_z": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Miller Indices", + "description": "Miller indices for crystallographic plane designation", + "default": [ + 0, + 0, + 1 + ], + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + }, + "material": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "vacuum_padding": { + "description": "Vacuum padding around the nanoparticle in Angstroms", + "type": "number", + "minimum": 0, + "default": 10 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json new file mode 100644 index 000000000..511b73059 --- /dev/null +++ b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json @@ -0,0 +1,707 @@ +{ + "$id": "materials-category/single-material/zero-dimensional/nanoparticle/sphere-based/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Sphere Slab-Based Nanoparticle Configuration", + "description": "Configuration for spherical nanoparticles created from slabs", + "type": "object", + "required": [ + "material" + ], + "properties": { + "radius": { + "description": "Radius of the spherical nanoparticle in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 + }, + "supercell_size": { + "description": "Size of the supercell in the xy-plane", + "type": "integer", + "minimum": 1, + "default": 1 + }, + "orientation_z": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Miller Indices", + "description": "Miller indices for crystallographic plane designation", + "default": [ + 0, + 0, + 1 + ], + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + }, + "material": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "vacuum_padding": { + "description": "Vacuum padding around the nanoparticle in Angstroms", + "type": "number", + "minimum": 0, + "default": 10 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json new file mode 100644 index 000000000..ab9f69021 --- /dev/null +++ b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json @@ -0,0 +1,690 @@ +{ + "$id": "materials-category/single-material/zero-dimensional/nanoribbon/configuration", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "NanoRibbon Configuration", + "description": "Configuration for building a nanoribbon from a material", + "type": "object", + "required": [ + "material", + "width", + "length" + ], + "properties": { + "material": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material schema", + "type": "object", + "required": [ + "basis", + "lattice" + ], + "properties": { + "formula": { + "description": "reduced chemical formula", + "type": "string" + }, + "unitCellFormula": { + "description": "chemical formula based on the number of atoms of each element in the supercell", + "type": "string" + }, + "basis": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "basis schema", + "type": "object", + "required": [ + "elements", + "coordinates" + ], + "properties": { + "elements": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic elements", + "description": "elements of atoms by ids, string, unitless", + "type": "object", + "required": [ + "id", + "value" + ], + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "string" + }, + "occurrence": { + "description": "Occurrence is for fractional occupations", + "type": "number" + }, + "oxidationState": { + "type": "number" + } + } + } + }, + "labels": { + "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.", + "type": "array", + "items": { + "properties": { + "id": { + "type": "number" + }, + "value": { + "type": "number" + } + } + } + }, + "coordinates": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic coordinate", + "description": "coordinates of atoms by ids, vector, unitless", + "type": "object", + "properties": { + "id": { + "type": "number" + }, + "value": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "vector schema", + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] + } + } + } + }, + "name": { + "type": "string" + }, + "units": { + "type": "string" + }, + "bonds": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "bonds schema", + "type": "array", + "uniqueItems": true, + "items": { + "type": "object", + "properties": { + "atomPair": { + "description": "indices of the two connected atoms", + "type": "array", + "minItems": 2, + "maxItems": 2, + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "atomic ids", + "items": { + "type": "object", + "properties": { + "id": { + "description": "integer id of this entry", + "type": "integer" + } + } + } + }, + "bondType": { + "type": "string", + "enum": [ + "single", + "double", + "triple", + "quadruple", + "aromatic", + "tautomeric", + "dative", + "other" + ] + } + } + } + } + } + }, + "lattice": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice schema", + "type": "object", + "required": [ + "a", + "alpha", + "b", + "beta", + "c", + "gamma", + "type" + ], + "properties": { + "name": { + "enum": [ + "lattice" + ] + }, + "vectors": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice explicit unit", + "type": "object", + "required": [ + "a", + "b", + "c" + ], + "properties": { + "alat": { + "description": "lattice parameter for fractional coordinates", + "type": "number", + "default": 1 + }, + "units": { + "enum": [ + "km", + "m", + "pm", + "nm", + "angstrom", + "a.u.", + "bohr", + "fractional", + "crystal", + "cartesian", + "alat" + ] + }, + "a": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "b": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + }, + "c": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "number" + } + } + } + }, + "type": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "lattice type schema", + "type": "string", + "enum": [ + "CUB", + "BCC", + "FCC", + "TET", + "MCL", + "ORC", + "ORCC", + "ORCF", + "ORCI", + "HEX", + "BCT", + "TRI", + "MCLC", + "RHL" + ] + }, + "units": { + "type": "object", + "properties": { + "length": { + "type": "string", + "enum": [ + "angstrom", + "bohr" + ] + }, + "angle": { + "type": "string", + "enum": [ + "degree", + "radian" + ] + } + } + }, + "a": { + "description": "length of the first lattice vector", + "type": "number" + }, + "b": { + "description": "length of the second lattice vector", + "type": "number" + }, + "c": { + "description": "length of the third lattice vector", + "type": "number" + }, + "alpha": { + "description": "angle between first and second lattice vector", + "type": "number" + }, + "beta": { + "description": "angle between second and third lattice vector", + "type": "number" + }, + "gamma": { + "description": "angle between first and third lattice vector", + "type": "number" + } + } + }, + "derivedProperties": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "derived properties schema", + "type": "array", + "items": { + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "volume schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "volume" + ] + }, + "units": { + "enum": [ + "angstrom^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "density schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "density" + ] + }, + "units": { + "enum": [ + "g/cm^3" + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "symmetry schema", + "type": "object", + "properties": { + "pointGroupSymbol": { + "description": "point group symbol in Schoenflies notation", + "type": "string" + }, + "spaceGroupSymbol": { + "description": "space group symbol in Hermann–Mauguin notation", + "type": "string" + }, + "tolerance": { + "type": "object", + "description": "tolerance used for symmetry calculation", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "scalar schema", + "required": [ + "value" + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + }, + "value": { + "type": "number" + } + } + }, + "name": { + "enum": [ + "symmetry" + ] + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "elemental-ratio", + "description": "ration of this element in the compound", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "elemental_ratio" + ] + }, + "value": { + "type": "number", + "minimum": 0, + "maximum": 1 + }, + "element": { + "type": "string", + "description": "the element this ratio is for" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "p_norm", + "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "p-norm" + ] + }, + "degree": { + "type": "integer", + "description": "degree of the dimensionality of the norm" + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi" + ] + }, + "value": { + "type": "string" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "InChI key representation schema", + "type": "object", + "required": [ + "value" + ], + "properties": { + "name": { + "enum": [ + "inchi_key" + ] + }, + "value": { + "type": "string" + } + } + } + ], + "discriminator": { + "propertyName": "name" + }, + "required": [ + "name" + ] + } + }, + "external": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "database source schema", + "description": "information about a database source", + "type": "object", + "required": [ + "id", + "source", + "origin" + ], + "properties": { + "id": { + "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32", + "oneOf": [ + { + "type": "string" + }, + { + "type": "number" + } + ] + }, + "source": { + "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.", + "type": "string" + }, + "origin": { + "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).", + "type": "boolean" + }, + "data": { + "description": "Original response from external source.", + "type": "object" + }, + "doi": { + "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506", + "type": "string" + }, + "url": { + "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers", + "type": "string" + } + } + }, + "src": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "file source schema", + "description": "file source with the information inside", + "type": "object", + "required": [ + "filename", + "text", + "hash" + ], + "properties": { + "extension": { + "description": "file extension", + "type": "string" + }, + "filename": { + "description": "file name without extension", + "type": "string" + }, + "text": { + "description": "file content as raw text", + "type": "string" + }, + "hash": { + "description": "MD5 hash based on file content", + "type": "string" + } + } + }, + "scaledHash": { + "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).", + "type": "string" + }, + "icsdId": { + "description": "Corresponding ICSD id of the material", + "type": "integer" + }, + "isNonPeriodic": { + "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)", + "type": "boolean" + }, + "consistencyChecks": { + "type": "array", + "items": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "material consistency check schema", + "type": "object", + "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.", + "required": [ + "key", + "name", + "severity", + "message" + ], + "properties": { + "name": { + "type": "string", + "enum": [ + "default", + "atomsTooClose", + "atomsOverlap" + ], + "description": "Name of the consistency check that is performed, which is listed in an enum." + }, + "key": { + "type": "string", + "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'" + }, + "severity": { + "enum": [ + "info", + "warning", + "error" + ], + "description": "Severity level of the problem, which is used in UI to differentiate." + }, + "message": { + "type": "string", + "description": "Message generated by the consistency check describing the problem." + } + } + } + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + }, + "name": { + "description": "entity name", + "type": "string" + }, + "isDefault": { + "description": "Identifies that entity is defaultable", + "type": "boolean", + "default": false + }, + "metadata": { + "type": "object" + } + } + }, + "width": { + "description": "The width of the nanoribbon in number of unit cells", + "type": "integer", + "minimum": 1 + }, + "length": { + "description": "The length of the nanoribbon in number of unit cells", + "type": "integer", + "minimum": 1 + }, + "vacuum_width": { + "description": "The width of the vacuum region in number of unit cells", + "type": "integer", + "minimum": 0, + "default": 3 + }, + "vacuum_length": { + "description": "The length of the vacuum region in number of unit cells", + "type": "integer", + "minimum": 0, + "default": 0 + }, + "edge_type": { + "description": "Enum for nanoribbon edge types", + "type": "string", + "enum": [ + "zigzag", + "armchair" + ], + "default": "zigzag" + } + } +} \ No newline at end of file diff --git a/dist/js/schema/reusable/material/slab/enums.json b/dist/js/schema/reusable/material/slab/enums.json new file mode 100644 index 000000000..febc7acc5 --- /dev/null +++ b/dist/js/schema/reusable/material/slab/enums.json @@ -0,0 +1,12 @@ +{ + "$id": "reusable/material/slab/enums", + "$schema": "http://json-schema.org/draft-07/schema#", + "surfaceTypes": { + "$comment": "The surface types used by passivation and surface analysis", + "enum": [ + "top", + "bottom", + "both" + ] + } +} \ No newline at end of file diff --git a/dist/js/schema/reusable/material/slab/miller_indices.json b/dist/js/schema/reusable/material/slab/miller_indices.json new file mode 100644 index 000000000..97e5bfe39 --- /dev/null +++ b/dist/js/schema/reusable/material/slab/miller_indices.json @@ -0,0 +1,33 @@ +{ + "$id": "reusable/material/slab/miller-indices", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Miller Indices", + "description": "Miller indices for crystallographic plane designation", + "default": [ + 0, + 0, + 1 + ], + "oneOf": [ + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 number elements schema", + "type": "array", + "items": { + "type": "number" + }, + "minItems": 3, + "maxItems": 3 + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "array of 3 boolean elements schema", + "type": "array", + "items": { + "type": "boolean" + }, + "minItems": 3, + "maxItems": 3 + } + ] +} \ No newline at end of file diff --git a/dist/js/schema/reusable/material/slab/repetitions.json b/dist/js/schema/reusable/material/slab/repetitions.json new file mode 100644 index 000000000..5f6616d97 --- /dev/null +++ b/dist/js/schema/reusable/material/slab/repetitions.json @@ -0,0 +1,18 @@ +{ + "$id": "reusable/material/slab/repetitions", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Crystal Repetitions", + "description": "Number of unit cells to repeat in each direction for a crystal structure", + "type": "array", + "minItems": 3, + "maxItems": 3, + "default": [ + 1, + 1, + 1 + ], + "items": { + "type": "integer", + "minimum": 1 + } +} \ No newline at end of file diff --git a/dist/js/schema/reusable/material/slab/termination.json b/dist/js/schema/reusable/material/slab/termination.json new file mode 100644 index 000000000..b12433235 --- /dev/null +++ b/dist/js/schema/reusable/material/slab/termination.json @@ -0,0 +1,23 @@ +{ + "$id": "reusable/material/slab/termination", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Termination", + "description": "Defines a specific termination of a slab", + "type": "object", + "required": [ + "chemical_elements", + "space_group_symmetry_label" + ], + "properties": { + "chemical_elements": { + "title": "Chemical Elements", + "description": "Chemical elements at the termination", + "type": "string" + }, + "space_group_symmetry_label": { + "title": "Space Group Symmetry Label", + "description": "Space group symmetry designation for the termination", + "type": "string" + } + } +} \ No newline at end of file diff --git a/dist/js/schema/reusable/material/slab/thickness.json b/dist/js/schema/reusable/material/slab/thickness.json new file mode 100644 index 000000000..3db15903c --- /dev/null +++ b/dist/js/schema/reusable/material/slab/thickness.json @@ -0,0 +1,9 @@ +{ + "$id": "reusable/material/slab/thickness", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Thickness", + "description": "Number of atomic layers in a structural component", + "type": "integer", + "minimum": 1, + "default": 1 +} \ No newline at end of file diff --git a/dist/js/schema/reusable/material/slab/vacuum.json b/dist/js/schema/reusable/material/slab/vacuum.json new file mode 100644 index 000000000..af4f5c724 --- /dev/null +++ b/dist/js/schema/reusable/material/slab/vacuum.json @@ -0,0 +1,9 @@ +{ + "$id": "reusable/material/slab/vacuum", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 +} \ No newline at end of file diff --git a/dist/js/schema/reusable/material/supercell_matrix_2d.json b/dist/js/schema/reusable/material/supercell_matrix_2d.json new file mode 100644 index 000000000..7e8bdd15d --- /dev/null +++ b/dist/js/schema/reusable/material/supercell_matrix_2d.json @@ -0,0 +1,27 @@ +{ + "$id": "reusable/material/supercell_matrix_2d", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Supercell Matrix 2D", + "description": "Supercell matrix for xy plane transformations", + "type": "array", + "minItems": 2, + "maxItems": 2, + "default": [ + [ + 1, + 0 + ], + [ + 0, + 1 + ] + ], + "items": { + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": { + "type": "integer" + } + } +} \ No newline at end of file diff --git a/dist/js/schema/reusable/material/supercell_matrix_3d.json b/dist/js/schema/reusable/material/supercell_matrix_3d.json new file mode 100644 index 000000000..cffd96484 --- /dev/null +++ b/dist/js/schema/reusable/material/supercell_matrix_3d.json @@ -0,0 +1,34 @@ +{ + "$id": "reusable/material/supercell_matrix_3d", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Supercell Matrix 3D", + "description": "3x3 matrix of integers for transforming a unit cell into a supercell", + "type": "array", + "minItems": 3, + "maxItems": 3, + "default": [ + [ + 1, + 0, + 0 + ], + [ + 0, + 1, + 0 + ], + [ + 0, + 0, + 1 + ] + ], + "items": { + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": { + "type": "integer" + } + } +} \ No newline at end of file diff --git a/src/py/mat3ra/esse/models/materials_category/defects/__init__.py b/src/py/mat3ra/esse/models/materials_category/defects/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/materials_category/defects/base_defect_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/base_defect_configuration.py new file mode 100644 index 000000000..71643580f --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/base_defect_configuration.py @@ -0,0 +1,424 @@ +# generated by datamodel-codegen: +# filename: materials_category/defects/base_defect_configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units20(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units20] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name26(Enum): + volume = "volume" + + +class Units21(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units21] = None + value: float + + +class Name27(Enum): + density = "density" + + +class Units22(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units22] = None + value: float + + +class Units23(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units23] = None + value: float + + +class Name28(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name29(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name30(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name31(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name32(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name33(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name33 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class BaseDefectConfiguration(BaseModel): + crystal: MaterialSchema = Field(..., title="material schema") diff --git a/src/py/mat3ra/esse/models/materials_category/defects/enums.py b/src/py/mat3ra/esse/models/materials_category/defects/enums.py new file mode 100644 index 000000000..7ed57ba3d --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/enums.py @@ -0,0 +1,13 @@ +# generated by datamodel-codegen: +# filename: materials_category/defects/enums.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Any + +from pydantic import RootModel + + +class ESSE(RootModel[Any]): + root: Any diff --git a/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/__init__.py b/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/island_slab_defect_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/island_slab_defect_configuration.py new file mode 100644 index 000000000..906b4645e --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/island_slab_defect_configuration.py @@ -0,0 +1,480 @@ +# generated by datamodel-codegen: +# filename: materials_category/defects/one_dimensional/island_slab_defect_configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat, conint +from typing_extensions import Literal + + +class Shape(Enum): + sphere = "sphere" + cylinder = "cylinder" + rectangle = "rectangle" + triangular_prism = "triangular_prism" + + +class Condition(BaseModel): + shape: Shape + center_position: Optional[List[float]] = Field(None, max_length=3, min_length=2) + """ + Center position for symmetric shapes + """ + radius: Optional[confloat(ge=0.0)] = None + """ + Radius for circular shapes + """ + min_z: Optional[float] = None + """ + Minimum z-coordinate in Angstroms + """ + max_z: Optional[float] = None + """ + Maximum z-coordinate in Angstroms + """ + min_coordinate: Optional[List[float]] = Field(None, max_length=3, min_length=3) + """ + Minimum coordinates for box shapes + """ + max_coordinate: Optional[List[float]] = Field(None, max_length=3, min_length=3) + """ + Maximum coordinates for box shapes + """ + position_on_surface_1: Optional[List[float]] = Field(None, max_length=2, min_length=2) + """ + First vertex for triangular prism + """ + position_on_surface_2: Optional[List[float]] = Field(None, max_length=2, min_length=2) + """ + Second vertex for triangular prism + """ + position_on_surface_3: Optional[List[float]] = Field(None, max_length=2, min_length=2) + """ + Third vertex for triangular prism + """ + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units136(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units136] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name224(Enum): + volume = "volume" + + +class Units137(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units137] = None + value: float + + +class Name225(Enum): + density = "density" + + +class Units138(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units138] = None + value: float + + +class Units139(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units139] = None + value: float + + +class Name226(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name227(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name228(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name229(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name230(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name231(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name231 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class IslandSlabDefectConfiguration(BaseModel): + defect_type: Literal["island"] = "island" + condition: Optional[Condition] = None + """ + Spatial condition defining the shape of the island + """ + number_of_added_layers: Optional[Union[conint(ge=0), confloat(ge=0.0)]] = 1 + """ + Number of layers to add to the slab + """ + crystal: MaterialSchema = Field(..., title="material schema") diff --git a/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.py new file mode 100644 index 000000000..8167c816f --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.py @@ -0,0 +1,746 @@ +# generated by datamodel-codegen: +# filename: materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat +from typing_extensions import Literal + + +class SupercellMatrix2DItem(RootModel[List[Any]]): + root: List[Any] + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units198(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units198] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name327(Enum): + volume = "volume" + + +class Units199(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units199] = None + value: float + + +class Name328(Enum): + density = "density" + + +class Units200(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units200] = None + value: float + + +class Units201(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units201] = None + value: float + + +class Name329(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name330(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name331(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name332(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name333(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name334(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name334 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class BondsSchemaItem32(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema31(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem32]] = Field(None, title="bonds schema") + + +class Name335(Enum): + lattice = "lattice" + + +class Units202(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit32(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units202] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class Units203(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema31(BaseModel): + name: Optional[Name335] = None + vectors: Optional[LatticeExplicitUnit32] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units203] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name336(Enum): + volume = "volume" + + +class Units204(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema31(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units204] = None + value: float + + +class Name337(Enum): + density = "density" + + +class Units205(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema32(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units205] = None + value: float + + +class Units206(Enum): + angstrom = "angstrom" + + +class ScalarSchema33(BaseModel): + units: Optional[Units206] = None + value: float + + +class Name338(Enum): + symmetry = "symmetry" + + +class SymmetrySchema31(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema33] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name339(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio32(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name340(Enum): + p_norm = "p-norm" + + +class PNorm32(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name341(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema32(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name342(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema32(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema32( + RootModel[ + Union[ + VolumeSchema31, + DensitySchema32, + SymmetrySchema31, + ElementalRatio32, + PNorm32, + InChIRepresentationSchema32, + InChIKeyRepresentationSchema32, + ] + ] +): + root: Union[ + VolumeSchema31, + DensitySchema32, + SymmetrySchema31, + ElementalRatio32, + PNorm32, + InChIRepresentationSchema32, + InChIKeyRepresentationSchema32, + ] = Field(..., discriminator="name") + + +class Name343(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class MaterialConsistencyCheckSchema31(BaseModel): + name: Name343 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema30(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema31 = Field(..., title="basis schema") + lattice: LatticeSchema31 = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema32]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema31]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class SurfaceGrainBoundaryConfiguration(BaseModel): + gap: Optional[float] = 0 + """ + The gap between the two phases + """ + xy_supercell_matrix: Optional[List[SupercellMatrix2DItem]] = Field( + default_factory=lambda: [SupercellMatrix2DItem.model_validate(v) for v in [[1, 0], [0, 1]]], + max_length=2, + min_length=2, + title="Supercell Matrix 2D", + ) + """ + Supercell matrix for xy plane transformations + """ + film: MaterialSchema = Field(..., title="material schema") + substrate: Optional[MaterialSchema30] = Field(None, title="material schema") + twist_angle: Optional[float] = 0 + """ + Twist angle in degrees + """ + distance_z: Optional[confloat(ge=0.0)] = 3 + """ + Vertical distance between layers in Angstroms + """ + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum") + """ + Vacuum thickness in Angstroms + """ diff --git a/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.py new file mode 100644 index 000000000..207318889 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.py @@ -0,0 +1,445 @@ +# generated by datamodel-codegen: +# filename: materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat, conint +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units209(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units209] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name346(Enum): + volume = "volume" + + +class Units210(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units210] = None + value: float + + +class Name347(Enum): + density = "density" + + +class Units211(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units211] = None + value: float + + +class Units212(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units212] = None + value: float + + +class Name348(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name349(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name350(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name351(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name352(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name353(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name353 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class TerraceSlabDefectConfiguration(BaseModel): + defect_type: Literal["terrace"] = "terrace" + cut_direction: Optional[List[int]] = Field([1, 0, 0], max_length=3, min_length=3) + """ + Direction of the cut as lattice vector + """ + pivot_coordinate: Optional[List[float]] = Field([0.5, 0.5, 0.5], max_length=3, min_length=3) + """ + Pivot coordinate where the cut plane passes through + """ + use_cartesian_coordinates: Optional[bool] = False + """ + Whether to use Cartesian coordinates + """ + rotate_to_match_pbc: Optional[bool] = True + """ + Whether to rotate the slab to match periodic boundary conditions + """ + number_of_added_layers: Optional[Union[conint(ge=0), confloat(ge=0.0)]] = 1 + """ + Number of layers to add to the slab + """ + crystal: MaterialSchema = Field(..., title="material schema") diff --git a/src/py/mat3ra/esse/models/materials_category/defects/slab_defect_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/slab_defect_configuration.py new file mode 100644 index 000000000..8a5edc8a5 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/slab_defect_configuration.py @@ -0,0 +1,428 @@ +# generated by datamodel-codegen: +# filename: materials_category/defects/slab_defect_configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat, conint +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units170(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units170] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name279(Enum): + volume = "volume" + + +class Units171(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units171] = None + value: float + + +class Name280(Enum): + density = "density" + + +class Units172(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units172] = None + value: float + + +class Units173(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units173] = None + value: float + + +class Name281(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name282(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name283(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name284(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name285(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name286(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name286 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class SlabDefectConfiguration(BaseModel): + number_of_added_layers: Optional[Union[conint(ge=0), confloat(ge=0.0)]] = 1 + """ + Number of layers to add to the slab + """ + crystal: MaterialSchema = Field(..., title="material schema") diff --git a/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/__init__.py b/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/passivation_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/passivation_configuration.py new file mode 100644 index 000000000..dbd0a75d9 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/passivation_configuration.py @@ -0,0 +1,439 @@ +# generated by datamodel-codegen: +# filename: materials_category/defects/two_dimensional/passivation_configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units151(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units151] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name251(Enum): + volume = "volume" + + +class Units152(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units152] = None + value: float + + +class Name252(Enum): + density = "density" + + +class Units153(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units153] = None + value: float + + +class Units154(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units154] = None + value: float + + +class Name253(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name254(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name255(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name256(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name257(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name258(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name258 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class Surface(Enum): + top = "top" + bottom = "bottom" + both = "both" + + +class PassivationConfiguration(BaseModel): + slab: MaterialSchema = Field(..., title="material schema") + passivant: Optional[str] = "H" + """ + The passivating element + """ + bond_length: Optional[confloat(ge=0.0)] = 1 + """ + The bond length between surface atoms and passivants + """ + surface: Optional[Surface] = None diff --git a/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.py new file mode 100644 index 000000000..171475b51 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.py @@ -0,0 +1,1161 @@ +# generated by datamodel-codegen: +# filename: materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat, conint +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units175(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units175] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name288(Enum): + volume = "volume" + + +class Units176(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units176] = None + value: float + + +class Name289(Enum): + density = "density" + + +class Units177(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units177] = None + value: float + + +class Units178(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units178] = None + value: float + + +class Name290(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name291(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name292(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name293(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name294(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name295(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name295 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class SupercellMatrix2DItem(RootModel[List[Any]]): + root: List[Any] + + +class SlabConfiguration(BaseModel): + bulk: MaterialSchema = Field(..., title="material schema") + miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices") + """ + Miller indices for crystallographic plane designation + """ + thickness: Optional[conint(ge=1)] = Field(1, title="Thickness") + """ + Number of atomic layers in a structural component + """ + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum") + """ + Vacuum thickness in Angstroms + """ + xy_supercell_matrix: Optional[List[SupercellMatrix2DItem]] = Field( + default_factory=lambda: [SupercellMatrix2DItem.model_validate(v) for v in [[1, 0], [0, 1]]], + max_length=2, + min_length=2, + title="Supercell Matrix 2D", + ) + """ + Supercell matrix for xy plane transformations + """ + use_conventional_cell: Optional[bool] = Field(True, title="Use Conventional Cell") + """ + Whether to use conventional cell + """ + use_orthogonal_z: Optional[bool] = Field(False, title="Use Orthogonal Z") + """ + Whether to make z-axis orthogonal + """ + make_primitive: Optional[bool] = Field(False, title="Make Primitive") + """ + Whether to make the slab primitive + """ + + +class BondsSchemaItem28(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema27(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem28]] = Field(None, title="bonds schema") + + +class Name296(Enum): + lattice = "lattice" + + +class Units179(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit28(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units179] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class Units180(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema27(BaseModel): + name: Optional[Name296] = None + vectors: Optional[LatticeExplicitUnit28] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units180] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name297(Enum): + volume = "volume" + + +class Units181(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema27(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units181] = None + value: float + + +class Name298(Enum): + density = "density" + + +class Units182(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema28(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units182] = None + value: float + + +class Units183(Enum): + angstrom = "angstrom" + + +class ScalarSchema29(BaseModel): + units: Optional[Units183] = None + value: float + + +class Name299(Enum): + symmetry = "symmetry" + + +class SymmetrySchema27(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema29] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name300(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio28(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name301(Enum): + p_norm = "p-norm" + + +class PNorm28(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name302(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema28(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name303(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema28(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema28( + RootModel[ + Union[ + VolumeSchema27, + DensitySchema28, + SymmetrySchema27, + ElementalRatio28, + PNorm28, + InChIRepresentationSchema28, + InChIKeyRepresentationSchema28, + ] + ] +): + root: Union[ + VolumeSchema27, + DensitySchema28, + SymmetrySchema27, + ElementalRatio28, + PNorm28, + InChIRepresentationSchema28, + InChIKeyRepresentationSchema28, + ] = Field(..., discriminator="name") + + +class Name304(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class MaterialConsistencyCheckSchema27(BaseModel): + name: Name304 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema26(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema27 = Field(..., title="basis schema") + lattice: LatticeSchema27 = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema28]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema27]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class SlabConfiguration4(BaseModel): + bulk: MaterialSchema26 = Field(..., title="material schema") + miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices") + """ + Miller indices for crystallographic plane designation + """ + thickness: Optional[conint(ge=1)] = Field(1, title="Thickness") + """ + Number of atomic layers in a structural component + """ + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum") + """ + Vacuum thickness in Angstroms + """ + xy_supercell_matrix: Optional[List[SupercellMatrix2DItem]] = Field( + default_factory=lambda: [SupercellMatrix2DItem.model_validate(v) for v in [[1, 0], [0, 1]]], + max_length=2, + min_length=2, + title="Supercell Matrix 2D", + ) + """ + Supercell matrix for xy plane transformations + """ + use_conventional_cell: Optional[bool] = Field(True, title="Use Conventional Cell") + """ + Whether to use conventional cell + """ + use_orthogonal_z: Optional[bool] = Field(False, title="Use Orthogonal Z") + """ + Whether to make z-axis orthogonal + """ + make_primitive: Optional[bool] = Field(False, title="Make Primitive") + """ + Whether to make the slab primitive + """ + + +class Termination(BaseModel): + chemical_elements: str = Field(..., title="Chemical Elements") + """ + Chemical elements at the termination + """ + space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label") + """ + Space group symmetry designation for the termination + """ + + +class BondsSchemaItem29(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema28(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem29]] = Field(None, title="bonds schema") + + +class Name305(Enum): + lattice = "lattice" + + +class Units184(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit29(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units184] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class Units185(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema28(BaseModel): + name: Optional[Name305] = None + vectors: Optional[LatticeExplicitUnit29] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units185] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name306(Enum): + volume = "volume" + + +class Units186(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema28(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units186] = None + value: float + + +class Name307(Enum): + density = "density" + + +class Units187(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema29(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units187] = None + value: float + + +class Units188(Enum): + angstrom = "angstrom" + + +class ScalarSchema30(BaseModel): + units: Optional[Units188] = None + value: float + + +class Name308(Enum): + symmetry = "symmetry" + + +class SymmetrySchema28(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema30] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name309(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio29(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name310(Enum): + p_norm = "p-norm" + + +class PNorm29(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name311(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema29(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name312(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema29(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema29( + RootModel[ + Union[ + VolumeSchema28, + DensitySchema29, + SymmetrySchema28, + ElementalRatio29, + PNorm29, + InChIRepresentationSchema29, + InChIKeyRepresentationSchema29, + ] + ] +): + root: Union[ + VolumeSchema28, + DensitySchema29, + SymmetrySchema28, + ElementalRatio29, + PNorm29, + InChIRepresentationSchema29, + InChIKeyRepresentationSchema29, + ] = Field(..., discriminator="name") + + +class Name313(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class MaterialConsistencyCheckSchema28(BaseModel): + name: Name313 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema27(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema28 = Field(..., title="basis schema") + lattice: LatticeSchema28 = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema29]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema28]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class SlabConfiguration5(BaseModel): + bulk: MaterialSchema27 = Field(..., title="material schema") + miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices") + """ + Miller indices for crystallographic plane designation + """ + thickness: Optional[conint(ge=1)] = Field(1, title="Thickness") + """ + Number of atomic layers in a structural component + """ + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum") + """ + Vacuum thickness in Angstroms + """ + xy_supercell_matrix: Optional[List[SupercellMatrix2DItem]] = Field( + default_factory=lambda: [SupercellMatrix2DItem.model_validate(v) for v in [[1, 0], [0, 1]]], + max_length=2, + min_length=2, + title="Supercell Matrix 2D", + ) + """ + Supercell matrix for xy plane transformations + """ + use_conventional_cell: Optional[bool] = Field(True, title="Use Conventional Cell") + """ + Whether to use conventional cell + """ + use_orthogonal_z: Optional[bool] = Field(False, title="Use Orthogonal Z") + """ + Whether to make z-axis orthogonal + """ + make_primitive: Optional[bool] = Field(False, title="Make Primitive") + """ + Whether to make the slab primitive + """ + + +class SlabGrainBoundaryConfiguration(BaseModel): + phase_1_configuration: SlabConfiguration = Field(..., title="SlabConfiguration") + """ + Configuration for creating a slab from a bulk material + """ + phase_2_configuration: SlabConfiguration4 = Field(..., title="SlabConfiguration") + """ + Configuration for creating a slab from a bulk material + """ + phase_1_termination: Termination = Field(..., title="Termination") + """ + Defines a specific termination of a slab + """ + phase_2_termination: Termination = Field(..., title="Termination") + """ + Defines a specific termination of a slab + """ + gap: Optional[float] = 3 + """ + The gap between the two phases, in Angstroms + """ + slab_configuration: SlabConfiguration5 = Field(..., title="SlabConfiguration") + """ + Configuration for creating a slab from a bulk material + """ + slab_termination: Optional[Termination] = Field(None, title="Termination") + """ + Defines a specific termination of a slab + """ diff --git a/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/__init__.py b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom_configuration.py new file mode 100644 index 000000000..3d17d370a --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom_configuration.py @@ -0,0 +1,437 @@ +# generated by datamodel-codegen: +# filename: materials_category/defects/zero_dimensional/adatom_configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units1(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units1] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name1(Enum): + volume = "volume" + + +class Units2(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units2] = None + value: float + + +class Name2(Enum): + density = "density" + + +class Units3(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units3] = None + value: float + + +class Units4(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units4] = None + value: float + + +class Name3(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name4(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name5(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name6(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name7(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name8(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name8 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class AdatomConfiguration(BaseModel): + defect_type: Literal["adatom"] = "adatom" + position_on_surface: List[float] = Field(..., max_length=2, min_length=2) + """ + Position on the surface in 2D crystal coordinates + """ + distance_z: confloat(ge=0.0) + """ + Distance from the surface in Angstroms + """ + chemical_element: str + """ + Chemical element of the adatom + """ + crystal: MaterialSchema = Field(..., title="material schema") diff --git a/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair_configuration.py new file mode 100644 index 000000000..241712332 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair_configuration.py @@ -0,0 +1,1690 @@ +# generated by datamodel-codegen: +# filename: materials_category/defects/zero_dimensional/defect_pair_configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat +from typing_extensions import Literal + + +class DefectType(Enum): + pair = "pair" + + +class DefectType1(Enum): + vacancy = "vacancy" + substitution = "substitution" + interstitial = "interstitial" + adatom = "adatom" + + +class PlacementMethod(Enum): + coordinate = "coordinate" + closest_site = "closest_site" + equidistant = "equidistant" + crystal_site = "crystal_site" + voronoi_site = "voronoi_site" + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units86(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units86] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name146(Enum): + volume = "volume" + + +class Units87(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units87] = None + value: float + + +class Name147(Enum): + density = "density" + + +class Units88(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units88] = None + value: float + + +class Units89(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units89] = None + value: float + + +class Name148(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name149(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name150(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name151(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name152(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name153(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name153 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class PointDefectConfiguration(BaseModel): + defect_type: DefectType1 + coordinate: List[float] = Field(..., max_length=3, min_length=3) + """ + The crystal coordinate of the defect + """ + chemical_element: Optional[str] = None + """ + The chemical element for substitution or interstitial defects + """ + use_cartesian_coordinates: Optional[bool] = False + """ + Whether coordinates are in cartesian rather than fractional coordinates + """ + placement_method: Optional[PlacementMethod] = None + crystal: MaterialSchema = Field(..., title="material schema") + + +class BondsSchemaItem18(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema17(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem18]] = Field(None, title="bonds schema") + + +class Name154(Enum): + lattice = "lattice" + + +class Units90(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit16(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units90] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class Units91(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema16(BaseModel): + name: Optional[Name154] = None + vectors: Optional[LatticeExplicitUnit16] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units91] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name155(Enum): + volume = "volume" + + +class Units92(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema16(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units92] = None + value: float + + +class Name156(Enum): + density = "density" + + +class Units93(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema16(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units93] = None + value: float + + +class Units94(Enum): + angstrom = "angstrom" + + +class ScalarSchema17(BaseModel): + units: Optional[Units94] = None + value: float + + +class Name157(Enum): + symmetry = "symmetry" + + +class SymmetrySchema16(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema17] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name158(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio16(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name159(Enum): + p_norm = "p-norm" + + +class PNorm16(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name160(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema16(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name161(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema16(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema16( + RootModel[ + Union[ + VolumeSchema16, + DensitySchema16, + SymmetrySchema16, + ElementalRatio16, + PNorm16, + InChIRepresentationSchema16, + InChIKeyRepresentationSchema16, + ] + ] +): + root: Union[ + VolumeSchema16, + DensitySchema16, + SymmetrySchema16, + ElementalRatio16, + PNorm16, + InChIRepresentationSchema16, + InChIKeyRepresentationSchema16, + ] = Field(..., discriminator="name") + + +class Name162(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class MaterialConsistencyCheckSchema17(BaseModel): + name: Name162 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema16(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema17 = Field(..., title="basis schema") + lattice: LatticeSchema16 = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema16]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema17]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class AdatomConfiguration(BaseModel): + defect_type: Literal["adatom"] = "adatom" + position_on_surface: List[float] = Field(..., max_length=2, min_length=2) + """ + Position on the surface in 2D crystal coordinates + """ + distance_z: confloat(ge=0.0) + """ + Distance from the surface in Angstroms + """ + chemical_element: str + """ + Chemical element of the adatom + """ + crystal: MaterialSchema16 = Field(..., title="material schema") + + +class BondsSchemaItem19(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema18(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem19]] = Field(None, title="bonds schema") + + +class Name163(Enum): + lattice = "lattice" + + +class Units95(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit17(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units95] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class Units96(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema17(BaseModel): + name: Optional[Name163] = None + vectors: Optional[LatticeExplicitUnit17] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units96] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name164(Enum): + volume = "volume" + + +class Units97(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema17(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units97] = None + value: float + + +class Name165(Enum): + density = "density" + + +class Units98(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema17(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units98] = None + value: float + + +class Units99(Enum): + angstrom = "angstrom" + + +class ScalarSchema18(BaseModel): + units: Optional[Units99] = None + value: float + + +class Name166(Enum): + symmetry = "symmetry" + + +class SymmetrySchema17(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema18] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name167(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio17(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name168(Enum): + p_norm = "p-norm" + + +class PNorm17(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name169(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema17(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name170(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema17(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema17( + RootModel[ + Union[ + VolumeSchema17, + DensitySchema17, + SymmetrySchema17, + ElementalRatio17, + PNorm17, + InChIRepresentationSchema17, + InChIKeyRepresentationSchema17, + ] + ] +): + root: Union[ + VolumeSchema17, + DensitySchema17, + SymmetrySchema17, + ElementalRatio17, + PNorm17, + InChIRepresentationSchema17, + InChIKeyRepresentationSchema17, + ] = Field(..., discriminator="name") + + +class Name171(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class MaterialConsistencyCheckSchema18(BaseModel): + name: Name171 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema17(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema18 = Field(..., title="basis schema") + lattice: LatticeSchema17 = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema17]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema18]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class PointDefectConfiguration1(BaseModel): + defect_type: DefectType1 + coordinate: List[float] = Field(..., max_length=3, min_length=3) + """ + The crystal coordinate of the defect + """ + chemical_element: Optional[str] = None + """ + The chemical element for substitution or interstitial defects + """ + use_cartesian_coordinates: Optional[bool] = False + """ + Whether coordinates are in cartesian rather than fractional coordinates + """ + placement_method: Optional[PlacementMethod] = None + crystal: MaterialSchema17 = Field(..., title="material schema") + + +class BondsSchemaItem20(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema19(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem20]] = Field(None, title="bonds schema") + + +class Name172(Enum): + lattice = "lattice" + + +class Units100(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit18(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units100] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class Units101(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema18(BaseModel): + name: Optional[Name172] = None + vectors: Optional[LatticeExplicitUnit18] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units101] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name173(Enum): + volume = "volume" + + +class Units102(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema18(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units102] = None + value: float + + +class Name174(Enum): + density = "density" + + +class Units103(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema18(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units103] = None + value: float + + +class Units104(Enum): + angstrom = "angstrom" + + +class ScalarSchema19(BaseModel): + units: Optional[Units104] = None + value: float + + +class Name175(Enum): + symmetry = "symmetry" + + +class SymmetrySchema18(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema19] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name176(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio18(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name177(Enum): + p_norm = "p-norm" + + +class PNorm18(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name178(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema18(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name179(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema18(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema18( + RootModel[ + Union[ + VolumeSchema18, + DensitySchema18, + SymmetrySchema18, + ElementalRatio18, + PNorm18, + InChIRepresentationSchema18, + InChIKeyRepresentationSchema18, + ] + ] +): + root: Union[ + VolumeSchema18, + DensitySchema18, + SymmetrySchema18, + ElementalRatio18, + PNorm18, + InChIRepresentationSchema18, + InChIKeyRepresentationSchema18, + ] = Field(..., discriminator="name") + + +class Name180(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class MaterialConsistencyCheckSchema19(BaseModel): + name: Name180 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema18(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema19 = Field(..., title="basis schema") + lattice: LatticeSchema18 = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema18]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema19]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class AdatomConfiguration2(BaseModel): + defect_type: Literal["adatom"] = "adatom" + position_on_surface: List[float] = Field(..., max_length=2, min_length=2) + """ + Position on the surface in 2D crystal coordinates + """ + distance_z: confloat(ge=0.0) + """ + Distance from the surface in Angstroms + """ + chemical_element: str + """ + Chemical element of the adatom + """ + crystal: MaterialSchema18 = Field(..., title="material schema") + + +class BondsSchemaItem21(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema20(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem21]] = Field(None, title="bonds schema") + + +class Name181(Enum): + lattice = "lattice" + + +class Units105(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit19(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units105] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class Units106(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema19(BaseModel): + name: Optional[Name181] = None + vectors: Optional[LatticeExplicitUnit19] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units106] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name182(Enum): + volume = "volume" + + +class Units107(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema19(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units107] = None + value: float + + +class Name183(Enum): + density = "density" + + +class Units108(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema19(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units108] = None + value: float + + +class Units109(Enum): + angstrom = "angstrom" + + +class ScalarSchema20(BaseModel): + units: Optional[Units109] = None + value: float + + +class Name184(Enum): + symmetry = "symmetry" + + +class SymmetrySchema19(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema20] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name185(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio19(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name186(Enum): + p_norm = "p-norm" + + +class PNorm19(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name187(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema19(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name188(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema19(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema19( + RootModel[ + Union[ + VolumeSchema19, + DensitySchema19, + SymmetrySchema19, + ElementalRatio19, + PNorm19, + InChIRepresentationSchema19, + InChIKeyRepresentationSchema19, + ] + ] +): + root: Union[ + VolumeSchema19, + DensitySchema19, + SymmetrySchema19, + ElementalRatio19, + PNorm19, + InChIRepresentationSchema19, + InChIKeyRepresentationSchema19, + ] = Field(..., discriminator="name") + + +class Name189(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class MaterialConsistencyCheckSchema20(BaseModel): + name: Name189 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema19(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema20 = Field(..., title="basis schema") + lattice: LatticeSchema19 = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema19]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema20]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class PointDefectPairConfiguration(BaseModel): + defect_type: Optional[DefectType] = None + primary_defect_configuration: Union[PointDefectConfiguration, AdatomConfiguration] + """ + Configuration for the first defect + """ + secondary_defect_configuration: Union[PointDefectConfiguration1, AdatomConfiguration2] + """ + Configuration for the second defect + """ + crystal: MaterialSchema19 = Field(..., title="material schema") diff --git a/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/point_defect_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/point_defect_configuration.py new file mode 100644 index 000000000..57c7c0a35 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/point_defect_configuration.py @@ -0,0 +1,453 @@ +# generated by datamodel-codegen: +# filename: materials_category/defects/zero_dimensional/point_defect_configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat +from typing_extensions import Literal + + +class DefectType(Enum): + vacancy = "vacancy" + substitution = "substitution" + interstitial = "interstitial" + adatom = "adatom" + + +class PlacementMethod(Enum): + coordinate = "coordinate" + closest_site = "closest_site" + equidistant = "equidistant" + crystal_site = "crystal_site" + voronoi_site = "voronoi_site" + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units160(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units160] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name262(Enum): + volume = "volume" + + +class Units161(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units161] = None + value: float + + +class Name263(Enum): + density = "density" + + +class Units162(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units162] = None + value: float + + +class Units163(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units163] = None + value: float + + +class Name264(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name265(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name266(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name267(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name268(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name269(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name269 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class PointDefectConfiguration(BaseModel): + defect_type: DefectType + coordinate: List[float] = Field(..., max_length=3, min_length=3) + """ + The crystal coordinate of the defect + """ + chemical_element: Optional[str] = None + """ + The chemical element for substitution or interstitial defects + """ + use_cartesian_coordinates: Optional[bool] = False + """ + Whether coordinates are in cartesian rather than fractional coordinates + """ + placement_method: Optional[PlacementMethod] = None + crystal: MaterialSchema = Field(..., title="material schema") diff --git a/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/slab_point_defect_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/slab_point_defect_configuration.py new file mode 100644 index 000000000..56e5aac21 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/slab_point_defect_configuration.py @@ -0,0 +1,465 @@ +# generated by datamodel-codegen: +# filename: materials_category/defects/zero_dimensional/slab_point_defect_configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat, conint +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units190(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units190] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name315(Enum): + volume = "volume" + + +class Units191(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units191] = None + value: float + + +class Name316(Enum): + density = "density" + + +class Units192(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units192] = None + value: float + + +class Units193(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units193] = None + value: float + + +class Name317(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name318(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name319(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name320(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name321(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name322(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name322 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class DefectType(Enum): + vacancy = "vacancy" + substitution = "substitution" + interstitial = "interstitial" + adatom = "adatom" + + +class PlacementMethod(Enum): + coordinate = "coordinate" + closest_site = "closest_site" + equidistant = "equidistant" + crystal_site = "crystal_site" + voronoi_site = "voronoi_site" + + +class SlabPointDefectConfiguration(BaseModel): + position_on_surface: List[float] = Field(..., max_length=2, min_length=2) + """ + Position on the slab surface in 2D crystal coordinates + """ + distance_z: confloat(ge=0.0) + """ + Distance from the surface in Angstroms + """ + number_of_added_layers: Optional[Union[conint(ge=0), confloat(ge=0.0)]] = 1 + """ + Number of layers to add to the slab + """ + crystal: MaterialSchema = Field(..., title="material schema") + defect_type: DefectType + coordinate: List[float] = Field(..., max_length=3, min_length=3) + """ + The crystal coordinate of the defect + """ + chemical_element: Optional[str] = None + """ + The chemical element for substitution or interstitial defects + """ + use_cartesian_coordinates: Optional[bool] = False + """ + Whether coordinates are in cartesian rather than fractional coordinates + """ + placement_method: Optional[PlacementMethod] = None diff --git a/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/__init__.py b/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py b/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py new file mode 100644 index 000000000..42e8206f7 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py @@ -0,0 +1,828 @@ +# generated by datamodel-codegen: +# filename: materials_category/multi_material/interfaces/configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat, conint +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units26(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units26] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name36(Enum): + volume = "volume" + + +class Units27(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units27] = None + value: float + + +class Name37(Enum): + density = "density" + + +class Units28(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units28] = None + value: float + + +class Units29(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units29] = None + value: float + + +class Name38(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name39(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name40(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name41(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name42(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name43(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name43 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class SupercellMatrix2DItem(RootModel[List[Any]]): + root: List[Any] + + +class SlabConfiguration(BaseModel): + bulk: MaterialSchema = Field(..., title="material schema") + miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices") + """ + Miller indices for crystallographic plane designation + """ + thickness: Optional[conint(ge=1)] = Field(1, title="Thickness") + """ + Number of atomic layers in a structural component + """ + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum") + """ + Vacuum thickness in Angstroms + """ + xy_supercell_matrix: Optional[List[SupercellMatrix2DItem]] = Field( + default_factory=lambda: [SupercellMatrix2DItem.model_validate(v) for v in [[1, 0], [0, 1]]], + max_length=2, + min_length=2, + title="Supercell Matrix 2D", + ) + """ + Supercell matrix for xy plane transformations + """ + use_conventional_cell: Optional[bool] = Field(True, title="Use Conventional Cell") + """ + Whether to use conventional cell + """ + use_orthogonal_z: Optional[bool] = Field(False, title="Use Orthogonal Z") + """ + Whether to make z-axis orthogonal + """ + make_primitive: Optional[bool] = Field(False, title="Make Primitive") + """ + Whether to make the slab primitive + """ + + +class BondsSchemaItem6(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema5(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem6]] = Field(None, title="bonds schema") + + +class Name44(Enum): + lattice = "lattice" + + +class Units30(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit4(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units30] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class Units31(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema4(BaseModel): + name: Optional[Name44] = None + vectors: Optional[LatticeExplicitUnit4] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units31] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name45(Enum): + volume = "volume" + + +class Units32(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema4(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units32] = None + value: float + + +class Name46(Enum): + density = "density" + + +class Units33(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema4(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units33] = None + value: float + + +class Units34(Enum): + angstrom = "angstrom" + + +class ScalarSchema5(BaseModel): + units: Optional[Units34] = None + value: float + + +class Name47(Enum): + symmetry = "symmetry" + + +class SymmetrySchema4(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema5] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name48(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio4(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name49(Enum): + p_norm = "p-norm" + + +class PNorm4(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name50(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema4(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name51(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema4(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema4( + RootModel[ + Union[ + VolumeSchema4, + DensitySchema4, + SymmetrySchema4, + ElementalRatio4, + PNorm4, + InChIRepresentationSchema4, + InChIKeyRepresentationSchema4, + ] + ] +): + root: Union[ + VolumeSchema4, + DensitySchema4, + SymmetrySchema4, + ElementalRatio4, + PNorm4, + InChIRepresentationSchema4, + InChIKeyRepresentationSchema4, + ] = Field(..., discriminator="name") + + +class Name52(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class MaterialConsistencyCheckSchema4(BaseModel): + name: Name52 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema4(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema5 = Field(..., title="basis schema") + lattice: LatticeSchema4 = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema4]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema4]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class SlabConfiguration1(BaseModel): + bulk: MaterialSchema4 = Field(..., title="material schema") + miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices") + """ + Miller indices for crystallographic plane designation + """ + thickness: Optional[conint(ge=1)] = Field(1, title="Thickness") + """ + Number of atomic layers in a structural component + """ + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum") + """ + Vacuum thickness in Angstroms + """ + xy_supercell_matrix: Optional[List[SupercellMatrix2DItem]] = Field( + default_factory=lambda: [SupercellMatrix2DItem.model_validate(v) for v in [[1, 0], [0, 1]]], + max_length=2, + min_length=2, + title="Supercell Matrix 2D", + ) + """ + Supercell matrix for xy plane transformations + """ + use_conventional_cell: Optional[bool] = Field(True, title="Use Conventional Cell") + """ + Whether to use conventional cell + """ + use_orthogonal_z: Optional[bool] = Field(False, title="Use Orthogonal Z") + """ + Whether to make z-axis orthogonal + """ + make_primitive: Optional[bool] = Field(False, title="Make Primitive") + """ + Whether to make the slab primitive + """ + + +class Termination(BaseModel): + chemical_elements: str = Field(..., title="Chemical Elements") + """ + Chemical elements at the termination + """ + space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label") + """ + Space group symmetry designation for the termination + """ + + +class InterfaceConfiguration(BaseModel): + film_configuration: SlabConfiguration = Field(..., title="SlabConfiguration") + """ + Configuration for creating a slab from a bulk material + """ + substrate_configuration: SlabConfiguration1 = Field(..., title="SlabConfiguration") + """ + Configuration for creating a slab from a bulk material + """ + film_termination: Termination = Field(..., title="Termination") + """ + Defines a specific termination of a slab + """ + substrate_termination: Termination = Field(..., title="Termination") + """ + Defines a specific termination of a slab + """ + distance_z: Optional[confloat(ge=0.0)] = 3 + """ + The distance between the film and substrate in Angstroms + """ + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum") + """ + Vacuum thickness in Angstroms + """ diff --git a/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/nanoribbon/__init__.py b/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/nanoribbon/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/nanoribbon/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/twisted/__init__.py b/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/twisted/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/twisted/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/materials_category/perturbation/__init__.py b/src/py/mat3ra/esse/models/materials_category/perturbation/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/perturbation/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/materials_category/perturbation/configuration.py b/src/py/mat3ra/esse/models/materials_category/perturbation/configuration.py new file mode 100644 index 000000000..b0157f8ea --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/perturbation/configuration.py @@ -0,0 +1,515 @@ +# generated by datamodel-codegen: +# filename: materials_category/perturbation/configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units56(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units56] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name90(Enum): + volume = "volume" + + +class Units57(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units57] = None + value: float + + +class Name91(Enum): + density = "density" + + +class Units58(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units58] = None + value: float + + +class Units59(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units59] = None + value: float + + +class Name92(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name93(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name94(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name95(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name96(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name97(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name97 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class PerturbationFunctionHolder(BaseModel): + type: Literal["PerturbationFunctionHolder"] + """ + The type of function holder + """ + function: str + """ + String representation of the mathematical function + """ + variables: List[str] + """ + List of variable names used in the function + """ + + +class Axis(Enum): + x = "x" + y = "y" + z = "z" + + +class SineWavePerturbationFunctionHolder(BaseModel): + type: Literal["SineWavePerturbationFunctionHolder"] + """ + The type of function holder + """ + amplitude: Optional[float] = 0.05 + """ + Amplitude of the sine wave + """ + wavelength: Optional[float] = 1 + """ + Wavelength of the sine wave + """ + phase: Optional[float] = 0 + """ + Phase of the sine wave + """ + axis: Optional[Axis] = "x" + """ + The axis along which the sine wave is applied + """ + function: str + """ + String representation of the mathematical function + """ + variables: List[str] + """ + List of variable names used in the function + """ + + +class PerturbationConfiguration(BaseModel): + material: MaterialSchema = Field(..., title="material schema") + perturbation_function: Union[PerturbationFunctionHolder, SineWavePerturbationFunctionHolder] + """ + The perturbation function to apply + """ + use_cartesian_coordinates: Optional[bool] = True + """ + Whether to use cartesian coordinates for perturbation + """ + + +class SineWavePerturbationFunctionHolder1(BaseModel): + type: Literal["SineWavePerturbationFunctionHolder"] + """ + The type of function holder + """ + amplitude: Optional[float] = 0.05 + """ + Amplitude of the sine wave + """ + wavelength: Optional[float] = 1 + """ + Wavelength of the sine wave + """ + phase: Optional[float] = 0 + """ + Phase of the sine wave + """ + axis: Optional[Axis] = "x" + """ + The axis along which the sine wave is applied + """ + function: str + """ + String representation of the mathematical function + """ + variables: List[str] + """ + List of variable names used in the function + """ diff --git a/src/py/mat3ra/esse/models/materials_category/single_material/two_dimensional/__init__.py b/src/py/mat3ra/esse/models/materials_category/single_material/two_dimensional/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/single_material/two_dimensional/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/__init__.py b/src/py/mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/__init__.py new file mode 100644 index 000000000..ea61d81d8 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/__init__.py @@ -0,0 +1,5 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 + +from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/__init__.py b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/__init__.py b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/__init__.py b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/__init__.py b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoribbon/__init__.py b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoribbon/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoribbon/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/reusable/material/__init__.py b/src/py/mat3ra/esse/models/reusable/material/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/reusable/material/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/reusable/material/slab/__init__.py b/src/py/mat3ra/esse/models/reusable/material/slab/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/reusable/material/slab/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/reusable/material/slab/enums.py b/src/py/mat3ra/esse/models/reusable/material/slab/enums.py new file mode 100644 index 000000000..f6f5f1994 --- /dev/null +++ b/src/py/mat3ra/esse/models/reusable/material/slab/enums.py @@ -0,0 +1,13 @@ +# generated by datamodel-codegen: +# filename: reusable/material/slab/enums.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Any + +from pydantic import RootModel + + +class ESSE(RootModel[Any]): + root: Any diff --git a/src/py/mat3ra/esse/models/reusable/material/slab/miller_indices.py b/src/py/mat3ra/esse/models/reusable/material/slab/miller_indices.py new file mode 100644 index 000000000..5a83fa4de --- /dev/null +++ b/src/py/mat3ra/esse/models/reusable/material/slab/miller_indices.py @@ -0,0 +1,16 @@ +# generated by datamodel-codegen: +# filename: reusable/material/slab/miller_indices.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import List, Union + +from pydantic import Field, RootModel + + +class ESSE(RootModel[Union[List[float], List[bool]]]): + root: Union[List[float], List[bool]] = Field(..., title="Miller Indices") + """ + Miller indices for crystallographic plane designation + """ diff --git a/src/py/mat3ra/esse/models/reusable/material/slab/repetitions.py b/src/py/mat3ra/esse/models/reusable/material/slab/repetitions.py new file mode 100644 index 000000000..96528f8af --- /dev/null +++ b/src/py/mat3ra/esse/models/reusable/material/slab/repetitions.py @@ -0,0 +1,20 @@ +# generated by datamodel-codegen: +# filename: reusable/material/slab/repetitions.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import List + +from pydantic import Field, RootModel, conint + + +class CrystalRepetition(RootModel[conint(ge=1)]): + root: conint(ge=1) + + +class CrystalRepetitions(RootModel[List[CrystalRepetition]]): + root: List[CrystalRepetition] = Field(..., max_length=3, min_length=3, title="Crystal Repetitions") + """ + Number of unit cells to repeat in each direction for a crystal structure + """ diff --git a/src/py/mat3ra/esse/models/reusable/material/slab/termination.py b/src/py/mat3ra/esse/models/reusable/material/slab/termination.py new file mode 100644 index 000000000..fa8742cd8 --- /dev/null +++ b/src/py/mat3ra/esse/models/reusable/material/slab/termination.py @@ -0,0 +1,18 @@ +# generated by datamodel-codegen: +# filename: reusable/material/slab/termination.json +# version: 0.25.5 + +from __future__ import annotations + +from pydantic import BaseModel, Field + + +class Termination(BaseModel): + chemical_elements: str = Field(..., title="Chemical Elements") + """ + Chemical elements at the termination + """ + space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label") + """ + Space group symmetry designation for the termination + """ diff --git a/src/py/mat3ra/esse/models/reusable/material/slab/thickness.py b/src/py/mat3ra/esse/models/reusable/material/slab/thickness.py new file mode 100644 index 000000000..5d5765546 --- /dev/null +++ b/src/py/mat3ra/esse/models/reusable/material/slab/thickness.py @@ -0,0 +1,14 @@ +# generated by datamodel-codegen: +# filename: reusable/material/slab/thickness.json +# version: 0.25.5 + +from __future__ import annotations + +from pydantic import Field, RootModel, conint + + +class Thickness(RootModel[conint(ge=1)]): + root: conint(ge=1) = Field(..., title="Thickness") + """ + Number of atomic layers in a structural component + """ diff --git a/src/py/mat3ra/esse/models/reusable/material/slab/vacuum.py b/src/py/mat3ra/esse/models/reusable/material/slab/vacuum.py new file mode 100644 index 000000000..dfb12872f --- /dev/null +++ b/src/py/mat3ra/esse/models/reusable/material/slab/vacuum.py @@ -0,0 +1,14 @@ +# generated by datamodel-codegen: +# filename: reusable/material/slab/vacuum.json +# version: 0.25.5 + +from __future__ import annotations + +from pydantic import Field, RootModel, confloat + + +class Vacuum(RootModel[confloat(ge=0.0)]): + root: confloat(ge=0.0) = Field(..., title="Vacuum") + """ + Vacuum thickness in Angstroms + """ diff --git a/src/py/mat3ra/esse/models/reusable/material/supercell_matrix_2d.py b/src/py/mat3ra/esse/models/reusable/material/supercell_matrix_2d.py new file mode 100644 index 000000000..d1499237a --- /dev/null +++ b/src/py/mat3ra/esse/models/reusable/material/supercell_matrix_2d.py @@ -0,0 +1,20 @@ +# generated by datamodel-codegen: +# filename: reusable/material/supercell_matrix_2d.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Any, List + +from pydantic import Field, RootModel + + +class SupercellMatrix2DItem(RootModel[List[Any]]): + root: List[Any] + + +class SupercellMatrix2D(RootModel[List[SupercellMatrix2DItem]]): + root: List[SupercellMatrix2DItem] = Field(..., max_length=2, min_length=2, title="Supercell Matrix 2D") + """ + Supercell matrix for xy plane transformations + """ diff --git a/src/py/mat3ra/esse/models/reusable/material/supercell_matrix_3d.py b/src/py/mat3ra/esse/models/reusable/material/supercell_matrix_3d.py new file mode 100644 index 000000000..601fd4035 --- /dev/null +++ b/src/py/mat3ra/esse/models/reusable/material/supercell_matrix_3d.py @@ -0,0 +1,20 @@ +# generated by datamodel-codegen: +# filename: reusable/material/supercell_matrix_3d.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Any, List + +from pydantic import Field, RootModel + + +class SupercellMatrix3DItem(RootModel[List[Any]]): + root: List[Any] + + +class SupercellMatrix3D(RootModel[List[SupercellMatrix3DItem]]): + root: List[SupercellMatrix3DItem] = Field(..., max_length=3, min_length=3, title="Supercell Matrix 3D") + """ + 3x3 matrix of integers for transforming a unit cell into a supercell + """ From 58ad19bbce4cdd0d7a445a2b691578a6bc3492ce Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 25 Mar 2025 21:15:22 -0700 Subject: [PATCH 18/25] update: add schema to title --- schema/material/builders/base/selector_parameters.json | 2 +- .../builders/defects/point_defect_builder_parameters.json | 2 +- .../builders/defects/slab_defect_builder_parameters.json | 2 +- .../defects/slab_grain_boundary_builder_parameters.json | 2 +- .../defects/surface_grain_boundary_builder_parameters.json | 2 +- .../voronoi_interstitial_point_defect_builder_parameters.json | 2 +- .../multi_material/interfaces/simple/builder_parameters.json | 2 +- .../interfaces/strain_matching/builder_parameters.json | 2 +- .../zsl_strain_matching_interface_builder_parameters.json | 2 +- .../strain_matching/zsl_strain_matching_parameters.json | 2 +- ...mmensurate_lattice_twisted_interface_builder_parameters.json | 2 +- .../passivation/coordination_based/builder_parameters.json | 2 +- .../builders/passivation/surface/builder_parameters.json | 2 +- .../slab/pymatgen_slab_generator_parameters.json | 2 +- .../two_dimensional/slab/selector_parameters.json | 2 +- .../materials_category/defects/base_defect_configuration.json | 2 +- .../one_dimensional/surface_grain_boundary_configuration.json | 2 +- .../one_dimensional/terrace_slab_defect_configuration.json | 2 +- .../materials_category/defects/slab_defect_configuration.json | 2 +- .../two_dimensional/island_slab_defect_configuration.json | 2 +- .../two_dimensional/slab_grain_boundary_configuration.json | 2 +- .../defects/zero_dimensional/adatom_configuration.json | 2 +- .../defects/zero_dimensional/defect_pair_configuration.json | 2 +- .../defects/zero_dimensional/point_defect_configuration.json | 2 +- .../zero_dimensional/slab_point_defect_configuration.json | 2 +- .../multi_material/interfaces/configuration.json | 2 +- .../multi_material/interfaces/nanoribbon/configuration.json | 2 +- .../multi_material/interfaces/twisted/configuration.json | 2 +- schema/materials_category/passivation/configuration.json | 2 +- schema/materials_category/perturbation/configuration.json | 2 +- .../single_material/two_dimensional/slab/configuration.json | 2 +- .../zero_dimensional/nanoparticle/ase_based/configuration.json | 2 +- .../zero_dimensional/nanoparticle/base_configuration.json | 2 +- .../zero_dimensional/nanoparticle/slab_based/configuration.json | 2 +- .../nanoparticle/sphere_based/configuration.json | 2 +- .../zero_dimensional/nanoribbon/configuration.json | 2 +- 36 files changed, 36 insertions(+), 36 deletions(-) diff --git a/schema/material/builders/base/selector_parameters.json b/schema/material/builders/base/selector_parameters.json index 470bc27b1..3c2981087 100644 --- a/schema/material/builders/base/selector_parameters.json +++ b/schema/material/builders/base/selector_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/base/selector-parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Base Selector Parameters", + "title": "Base Selector Parameters Schema", "description": "Base parameters for all builder selectors", "type": "object", "properties": { diff --git a/schema/material/builders/defects/point_defect_builder_parameters.json b/schema/material/builders/defects/point_defect_builder_parameters.json index bc5cac091..826a0f3a7 100644 --- a/schema/material/builders/defects/point_defect_builder_parameters.json +++ b/schema/material/builders/defects/point_defect_builder_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/defects/point-defect-builder-parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Point Defect Builder Parameters", + "title": "Point Defect Builder Parameters Schema", "description": "Parameters for the point defect builder", "type": "object", "properties": { diff --git a/schema/material/builders/defects/slab_defect_builder_parameters.json b/schema/material/builders/defects/slab_defect_builder_parameters.json index 74470ea71..36f507e5a 100644 --- a/schema/material/builders/defects/slab_defect_builder_parameters.json +++ b/schema/material/builders/defects/slab_defect_builder_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/defects/slab-defect-builder-parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Slab Defect Builder Parameters", + "title": "Slab Defect Builder Parameters Schema", "description": "Parameters for the slab defect builder", "type": "object", "properties": { diff --git a/schema/material/builders/defects/slab_grain_boundary_builder_parameters.json b/schema/material/builders/defects/slab_grain_boundary_builder_parameters.json index 3ff61c94d..5b0a90d63 100644 --- a/schema/material/builders/defects/slab_grain_boundary_builder_parameters.json +++ b/schema/material/builders/defects/slab_grain_boundary_builder_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/multi-material/interfaces/slab-grain-boundary-builder-parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Slab Grain Boundary Builder Parameters", + "title": "Slab Grain Boundary Builder Parameters Schema", "description": "Parameters for the slab grain boundary builder", "type": "object", "allOf": [ diff --git a/schema/material/builders/defects/surface_grain_boundary_builder_parameters.json b/schema/material/builders/defects/surface_grain_boundary_builder_parameters.json index 1306582d4..5e99b0a34 100644 --- a/schema/material/builders/defects/surface_grain_boundary_builder_parameters.json +++ b/schema/material/builders/defects/surface_grain_boundary_builder_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/multi-material/interfaces/surface-grain-boundary-builder-parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Surface Grain Boundary Builder Parameters", + "title": "Surface Grain Boundary Builder Parameters Schema", "description": "Parameters for creating a grain boundary between two surface phases", "type": "object", "allOf": [ diff --git a/schema/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json b/schema/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json index 0886fa9af..aeac15573 100644 --- a/schema/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json +++ b/schema/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/defects/voronoi-interstitial-point-defect-builder-parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Voronoi Interstitial Point Defect Builder Parameters", + "title": "Voronoi Interstitial Point Defect Builder Parameters Schema", "description": "Parameters for the Voronoi interstitial point defect builder", "#comment": "According to https://github.com/materialsproject/pymatgen-analysis-defects/blob/e2cb285de8be07b38912ae1782285ef1f463a9a9/pymatgen/analysis/defects/generators.py#L343", "type": "object", diff --git a/schema/material/builders/multi_material/interfaces/simple/builder_parameters.json b/schema/material/builders/multi_material/interfaces/simple/builder_parameters.json index 92e17fc09..702935d79 100644 --- a/schema/material/builders/multi_material/interfaces/simple/builder_parameters.json +++ b/schema/material/builders/multi_material/interfaces/simple/builder_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/multi-material/interfaces/simple/builder-parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Simple Interface Builder Parameters", + "title": "Simple Interface Builder Parameters Schema", "description": "Parameters for the simple interface builder", "type": "object", "properties": { diff --git a/schema/material/builders/multi_material/interfaces/strain_matching/builder_parameters.json b/schema/material/builders/multi_material/interfaces/strain_matching/builder_parameters.json index dd733c1d2..c0abb0e82 100644 --- a/schema/material/builders/multi_material/interfaces/strain_matching/builder_parameters.json +++ b/schema/material/builders/multi_material/interfaces/strain_matching/builder_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/multi-material/interfaces/strain-matching/builder-parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Strain Matching Interface Builder Parameters", + "title": "Strain Matching Interface Builder Parameters Schema", "description": "Parameters for the strain matching interface builder", "type": "object", "properties": { diff --git a/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json b/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json index a5bebcd2e..35181ebf8 100644 --- a/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json +++ b/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/multi-material/interfaces/strain-matching/zsl-strain-matching-interface-builder-parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "ZSL Strain Matching Interface Builder Parameters", + "title": "ZSL Strain Matching Interface Builder Parameters Schema", "description": "Parameters for the ZSL strain matching interface builder", "type": "object", "properties": { diff --git a/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json b/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json index 27fb2def7..442cbdb56 100644 --- a/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json +++ b/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/multi-material/interfaces/strain-matching/zsl-strain-matching-parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "ZSL Strain Matching Parameters", + "title": "ZSL Strain Matching Parameters Schema", "description": "Parameters for ZSL strain matching", "$comment": "Described in https://pymatgen.org/pymatgen.analysis.interfaces.html#pymatgen.analysis.interfaces.zsl.ZSLGenerator", "type": "object", diff --git a/schema/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json b/schema/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json index 961c1af92..7e7f2e1a0 100644 --- a/schema/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json +++ b/schema/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/multi-material/interfaces/twisted/commensurate-lattice-twisted-interface-builder-parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Commensurate Lattice Twisted Interface Builder Parameters", + "title": "Commensurate Lattice Twisted Interface Builder Parameters Schema", "description": "Parameters for the commensurate lattice interface builder", "type": "object", "properties": { diff --git a/schema/material/builders/passivation/coordination_based/builder_parameters.json b/schema/material/builders/passivation/coordination_based/builder_parameters.json index 520e7d0d1..baa477234 100644 --- a/schema/material/builders/passivation/coordination_based/builder_parameters.json +++ b/schema/material/builders/passivation/coordination_based/builder_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/passivation/coordination-based/builder-parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Coordination Based Passivation Builder Parameters", + "title": "Coordination Based Passivation Builder Parameters Schema", "description": "Parameters for the CoordinationPassivationBuilder", "type": "object", "allOf": [ diff --git a/schema/material/builders/passivation/surface/builder_parameters.json b/schema/material/builders/passivation/surface/builder_parameters.json index c05c7cbb8..c841baa05 100644 --- a/schema/material/builders/passivation/surface/builder_parameters.json +++ b/schema/material/builders/passivation/surface/builder_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/passivation/surface/builder_parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Surface Passivation Builder Parameters", + "title": "Surface Passivation Builder Parameters Schema", "description": "Parameters for the SurfacePassivationBuilder, defining how atoms near the surface are detected and passivated", "type": "object", "properties": { diff --git a/schema/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json b/schema/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json index 567f07bcd..75f261bcf 100644 --- a/schema/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json +++ b/schema/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/single-material/two-dimensional/slab/pymatgen-slab-generator-parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Pymatgen Slab Generator Parameters", + "title": "Pymatgen Slab Generator Parameters Schema", "description": "Parameters for the Pymatgen slab generator. https://github.com/materialsproject/pymatgen/blob/585bb673c4aa222669c4b0d72ffeec3dbf092630/pymatgen/core/surface.py#L1187", "type": "object", "properties": { diff --git a/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json b/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json index 0ddf9b9d4..b0c4deff6 100644 --- a/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json +++ b/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json @@ -1,7 +1,7 @@ { "$id": "material/builders/single-material/two-dimensional/slab/selector-parameters", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Slab Selector Parameters", + "title": "Slab Selector Parameters Schema", "description": "Parameters for slab selection", "type": "object", "properties": { diff --git a/schema/materials_category/defects/base_defect_configuration.json b/schema/materials_category/defects/base_defect_configuration.json index 8bc44bf7a..42b4d747d 100644 --- a/schema/materials_category/defects/base_defect_configuration.json +++ b/schema/materials_category/defects/base_defect_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/base-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Base Defect Configuration", + "title": "Base Defect Configuration Schema", "description": "Base configuration for all defect types", "type": "object", "required": ["crystal"], diff --git a/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json b/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json index 0ba8ac7fd..0df4554ad 100644 --- a/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json +++ b/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/one-dimensional/surface-grain-boundary-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Surface Grain Boundary Configuration", + "title": "Surface Grain Boundary Configuration Schema", "description": "Configuration for creating a surface grain boundary", "type": "object", "allOf": [ diff --git a/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json b/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json index 4ee3c72ab..e5220f768 100644 --- a/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json +++ b/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/one-dimensional/terrace-slab-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Terrace Slab Defect Configuration", + "title": "Terrace Slab Defect Configuration Schema", "description": "Configuration for a terrace defect on a slab surface", "type": "object", "allOf": [ diff --git a/schema/materials_category/defects/slab_defect_configuration.json b/schema/materials_category/defects/slab_defect_configuration.json index 13a7c4429..df2ca04c1 100644 --- a/schema/materials_category/defects/slab_defect_configuration.json +++ b/schema/materials_category/defects/slab_defect_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/slab-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Slab Defect Configuration", + "title": "Slab Defect Configuration Schema", "description": "Base configuration for defects in slab structures", "type": "object", "allOf": [ diff --git a/schema/materials_category/defects/two_dimensional/island_slab_defect_configuration.json b/schema/materials_category/defects/two_dimensional/island_slab_defect_configuration.json index 3982b82f2..6f94c3a39 100644 --- a/schema/materials_category/defects/two_dimensional/island_slab_defect_configuration.json +++ b/schema/materials_category/defects/two_dimensional/island_slab_defect_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/one-dimensional/island-slab-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Island Slab Defect Configuration", + "title": "Island Slab Defect Configuration Schema", "description": "Configuration for an island defect on a slab surface", "type": "object", "allOf": [ diff --git a/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json b/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json index f371377cf..0075c9d2c 100644 --- a/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json +++ b/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/two-dimensional/slab-grain-boundary-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Slab Grain Boundary Configuration", + "title": "Slab Grain Boundary Configuration Schema", "description": "Configuration for a grain boundary between two phases with different surfaces facing each other", "type": "object", "required": [ diff --git a/schema/materials_category/defects/zero_dimensional/adatom_configuration.json b/schema/materials_category/defects/zero_dimensional/adatom_configuration.json index c86feece6..bc98e17b9 100644 --- a/schema/materials_category/defects/zero_dimensional/adatom_configuration.json +++ b/schema/materials_category/defects/zero_dimensional/adatom_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/zero-dimensional/adatom-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Adatom Configuration", + "title": "Adatom Configuration Schema", "description": "Base configuration for adatom defects on a surface", "type": "object", "allOf": [ diff --git a/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json b/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json index 5c19d5f47..d2d099984 100644 --- a/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json +++ b/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/zero-dimensional/defect-pair-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Point Defect Pair Configuration", + "title": "Point Defect Pair Configuration Schema", "description": "Configuration for a pair of point defects", "type": "object", "allOf": [ diff --git a/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json b/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json index 522faa98d..afe3903bf 100644 --- a/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json +++ b/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/zero-dimensional/point-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Point Defect Configuration", + "title": "Point Defect Configuration Schema", "description": "Configuration for point defects in a crystal", "type": "object", "allOf": [ diff --git a/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json b/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json index 73cbaf82d..f2667cb68 100644 --- a/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json +++ b/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/zero-dimensional/slab-point-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Slab Point Defect Configuration", + "title": "Slab Point Defect Configuration Schema", "description": "Configuration for point defects on a slab surface", "type": "object", "allOf": [ diff --git a/schema/materials_category/multi_material/interfaces/configuration.json b/schema/materials_category/multi_material/interfaces/configuration.json index 33a4c3094..3b1a9c2f2 100644 --- a/schema/materials_category/multi_material/interfaces/configuration.json +++ b/schema/materials_category/multi_material/interfaces/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/multi-material/interfaces/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Interface Configuration", + "title": "Interface Configuration Schema", "description": "Configuration for an interface between two slabs", "type": "object", "required": [ diff --git a/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json b/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json index be23b99ae..c06e7ef1d 100644 --- a/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json +++ b/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/multi-material/interfaces/nanoribbon/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "NanoRibbon Twisted Interface Configuration", + "title": "NanoRibbon Twisted Interface Configuration Schema", "description": "Configuration for creating a twisted interface between two nanoribbons", "type": "object", "allOf": [ diff --git a/schema/materials_category/multi_material/interfaces/twisted/configuration.json b/schema/materials_category/multi_material/interfaces/twisted/configuration.json index f0b8d9d40..c931de4c6 100644 --- a/schema/materials_category/multi_material/interfaces/twisted/configuration.json +++ b/schema/materials_category/multi_material/interfaces/twisted/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/multi-material/interfaces/twisted/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Twisted Interface Configuration", + "title": "Twisted Interface Configuration Schema", "description": "Configuration for creating a twisted interface between two layers", "type": "object", "required": ["film"], diff --git a/schema/materials_category/passivation/configuration.json b/schema/materials_category/passivation/configuration.json index 5be13c198..d888f3472 100644 --- a/schema/materials_category/passivation/configuration.json +++ b/schema/materials_category/passivation/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/two-dimensional/passivation-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Passivation Configuration", + "title": "Passivation Configuration Schema", "description": "Configuration for passivating a slab surface", "type": "object", "required": [ diff --git a/schema/materials_category/perturbation/configuration.json b/schema/materials_category/perturbation/configuration.json index 0d03e9b63..16c10d191 100644 --- a/schema/materials_category/perturbation/configuration.json +++ b/schema/materials_category/perturbation/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/perturbation/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Perturbation Configuration", + "title": "Perturbation Configuration Schema", "description": "Configuration for applying geometric perturbation to a material", "definitions": { "perturbationFunctionHolder": { diff --git a/schema/materials_category/single_material/two_dimensional/slab/configuration.json b/schema/materials_category/single_material/two_dimensional/slab/configuration.json index 4b32d8dff..9b7234abf 100644 --- a/schema/materials_category/single_material/two_dimensional/slab/configuration.json +++ b/schema/materials_category/single_material/two_dimensional/slab/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/single-material/two-dimensional/slab/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "SlabConfiguration", + "title": "SlabConfiguration Schema", "description": "Configuration for creating a slab from a bulk material", "type": "object", "required": ["bulk"], diff --git a/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json b/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json index 15a6b8a3b..452fb375a 100644 --- a/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json +++ b/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/single-material/zero-dimensional/nanoparticle/ase-based/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "ASE-Based Nanoparticle Configuration", + "title": "ASE-Based Nanoparticle Configuration Schema", "description": "Configuration for nanoparticles created using ASE constructors", "type": "object", "allOf": [ diff --git a/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json b/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json index baf0bc19a..b3133fd0e 100644 --- a/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json +++ b/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/single-material/zero-dimensional/nanoparticle/base-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Base Nanoparticle Configuration", + "title": "Base Nanoparticle Configuration Schema", "description": "Base configuration for all nanoparticle types", "type": "object", "required": ["material"], diff --git a/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json b/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json index 299d15c13..3fef9df20 100644 --- a/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json +++ b/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/single-material/zero-dimensional/nanoparticle/slab-based/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Slab-Based Nanoparticle Configuration", + "title": "Slab-Based Nanoparticle Configuration Schema", "description": "Configuration for nanoparticles created by filtering slabs", "type": "object", "allOf": [ diff --git a/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json b/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json index 0593a499c..32eca2092 100644 --- a/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json +++ b/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/single-material/zero-dimensional/nanoparticle/sphere-based/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Sphere Slab-Based Nanoparticle Configuration", + "title": "Sphere Slab-Based Nanoparticle Configuration Schema", "description": "Configuration for spherical nanoparticles created from slabs", "type": "object", "allOf": [ diff --git a/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json b/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json index 8561ad665..c494765d9 100644 --- a/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json +++ b/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/single-material/zero-dimensional/nanoribbon/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "NanoRibbon Configuration", + "title": "NanoRibbon Configuration Schema", "description": "Configuration for building a nanoribbon from a material", "type": "object", "required": [ From b0ac499afa8e018f55321cf09441d4705221a47b Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 25 Mar 2025 21:16:31 -0700 Subject: [PATCH 19/25] update: add schema to title 2 --- schema/core/reusable/material/repetitions.json | 2 +- schema/core/reusable/material/slab/miller_indices.json | 2 +- schema/core/reusable/material/slab/termination.json | 2 +- schema/core/reusable/material/slab/thickness.json | 2 +- schema/core/reusable/material/slab/vacuum.json | 2 +- schema/core/reusable/material/supercell_matrix_2d.json | 2 +- schema/core/reusable/material/supercell_matrix_3d.json | 2 +- 7 files changed, 7 insertions(+), 7 deletions(-) diff --git a/schema/core/reusable/material/repetitions.json b/schema/core/reusable/material/repetitions.json index d3694a788..6558f5173 100644 --- a/schema/core/reusable/material/repetitions.json +++ b/schema/core/reusable/material/repetitions.json @@ -1,7 +1,7 @@ { "$id": "reusable/material/slab/repetitions", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Crystal Repetitions", + "title": "Crystal Repetitions Schema", "description": "Number of unit cells to repeat in each direction for a crystal structure", "type": "array", "items": { diff --git a/schema/core/reusable/material/slab/miller_indices.json b/schema/core/reusable/material/slab/miller_indices.json index 2afb65cda..7594d0fdc 100644 --- a/schema/core/reusable/material/slab/miller_indices.json +++ b/schema/core/reusable/material/slab/miller_indices.json @@ -1,7 +1,7 @@ { "$id": "reusable/material/slab/miller-indices", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Miller Indices", + "title": "Miller Indices Schema", "description": "Miller indices for crystallographic plane designation", "allOf": [ { diff --git a/schema/core/reusable/material/slab/termination.json b/schema/core/reusable/material/slab/termination.json index a57aa88a7..fb343c201 100644 --- a/schema/core/reusable/material/slab/termination.json +++ b/schema/core/reusable/material/slab/termination.json @@ -1,7 +1,7 @@ { "$id": "reusable/material/slab/termination", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Termination", + "title": "Termination Schema", "description": "Defines a specific termination of a slab", "type": "object", "required": ["chemical_elements", "space_group_symmetry_label"], diff --git a/schema/core/reusable/material/slab/thickness.json b/schema/core/reusable/material/slab/thickness.json index 9a7c7ce9d..a10cb9dc1 100644 --- a/schema/core/reusable/material/slab/thickness.json +++ b/schema/core/reusable/material/slab/thickness.json @@ -1,7 +1,7 @@ { "$id": "reusable/material/slab/thickness", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Thickness", + "title": "Thickness Schema", "description": "Number of atomic layers in a structural component", "type": "integer", "minimum": 1, diff --git a/schema/core/reusable/material/slab/vacuum.json b/schema/core/reusable/material/slab/vacuum.json index 116ef6c60..220055fa7 100644 --- a/schema/core/reusable/material/slab/vacuum.json +++ b/schema/core/reusable/material/slab/vacuum.json @@ -1,7 +1,7 @@ { "$id": "reusable/material/slab/vacuum", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Vacuum", + "title": "Vacuum Schema", "description": "Vacuum thickness in Angstroms", "type": "number", "minimum": 0.0, diff --git a/schema/core/reusable/material/supercell_matrix_2d.json b/schema/core/reusable/material/supercell_matrix_2d.json index fba09e58f..51be057c2 100644 --- a/schema/core/reusable/material/supercell_matrix_2d.json +++ b/schema/core/reusable/material/supercell_matrix_2d.json @@ -1,7 +1,7 @@ { "$id": "reusable/material/supercell_matrix_2d", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Supercell Matrix 2D", + "title": "Supercell Matrix 2D Schema", "description": "Supercell matrix for xy plane transformations", "type": "array", "items": { diff --git a/schema/core/reusable/material/supercell_matrix_3d.json b/schema/core/reusable/material/supercell_matrix_3d.json index d4e8dd3c9..e9a556ed4 100644 --- a/schema/core/reusable/material/supercell_matrix_3d.json +++ b/schema/core/reusable/material/supercell_matrix_3d.json @@ -1,7 +1,7 @@ { "$id": "reusable/material/supercell_matrix_3d", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Supercell Matrix 3D", + "title": "Supercell Matrix 3D Schema", "description": "3x3 matrix of integers for transforming a unit cell into a supercell", "type": "array", "items": { From 563131cd6f347186a683e8fe517a83a21fcce97e Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 25 Mar 2025 21:30:43 -0700 Subject: [PATCH 20/25] chore: pin codegen version --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 09d189fa1..c39b84936 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -28,7 +28,7 @@ dependencies = [ [project.optional-dependencies] dev = [ - "datamodel-code-generator>=0.25.5" + "datamodel-code-generator==0.25.5" ] tests = [ "coverage[toml]>=5.3", From 8537ad56a07d6538deb7280c065e9e3e3acdb2cc Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Wed, 26 Mar 2025 11:11:15 -0700 Subject: [PATCH 21/25] chore: generate dist --- .../builders/base/selector_parameters.json | 15 + .../point_defect_builder_parameters.json | 14 + .../slab_defect_builder_parameters.json | 22 + ...itial_point_defect_builder_parameters.json | 35 + .../interfaces/simple/builder_parameters.json | 19 + ...lab_grain_boundary_builder_parameters.json | 44 + .../strain_matching/builder_parameters.json | 17 + ...matching_interface_builder_parameters.json | 38 + .../zsl_strain_matching_parameters.json | 30 + ...ace_grain_boundary_builder_parameters.json | 45 + ..._twisted_interface_builder_parameters.json | 35 + .../builder_parameters.json | 34 + .../surface/builder_parameters.json | 19 + .../pymatgen_slab_generator_parameters.json | 33 + .../slab/selector_parameters.json | 31 + .../defects/base_defect_configuration.json | 2 +- .../island_slab_defect_configuration.json | 2 +- .../surface_grain_boundary_configuration.json | 6 +- .../terrace_slab_defect_configuration.json | 2 +- .../defects/slab_defect_configuration.json | 2 +- .../passivation_configuration.json | 2 +- .../slab_grain_boundary_configuration.json | 38 +- .../adatom_configuration.json | 2 +- .../defect_pair_configuration.json | 10 +- .../point_defect_configuration.json | 2 +- .../slab_point_defect_configuration.json | 2 +- .../interfaces/configuration.json | 28 +- .../interfaces/nanoribbon/configuration.json | 8 +- .../interfaces/twisted/configuration.json | 4 +- .../perturbation/configuration.json | 2 +- .../two_dimensional/slab/configuration.json | 10 +- .../nanoparticle/ase_based/configuration.json | 2 +- .../nanoparticle/base_configuration.json | 2 +- .../slab_based/configuration.json | 4 +- .../sphere_based/configuration.json | 4 +- .../nanoribbon/configuration.json | 2 +- .../material/slab/miller_indices.json | 2 +- .../reusable/material/slab/repetitions.json | 2 +- .../reusable/material/slab/termination.json | 2 +- .../reusable/material/slab/thickness.json | 2 +- .../schema/reusable/material/slab/vacuum.json | 2 +- .../material/supercell_matrix_2d.json | 2 +- .../material/supercell_matrix_3d.json | 2 +- dist/js/schemas.json | 2 +- dist/js/types.d.ts | 9479 ++++++++++++++++- 45 files changed, 9873 insertions(+), 189 deletions(-) create mode 100644 dist/js/schema/material/builders/base/selector_parameters.json create mode 100644 dist/js/schema/material/builders/defects/point_defect_builder_parameters.json create mode 100644 dist/js/schema/material/builders/defects/slab_defect_builder_parameters.json create mode 100644 dist/js/schema/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json create mode 100644 dist/js/schema/material/builders/multi_material/interfaces/simple/builder_parameters.json create mode 100644 dist/js/schema/material/builders/multi_material/interfaces/slab_grain_boundary_builder_parameters.json create mode 100644 dist/js/schema/material/builders/multi_material/interfaces/strain_matching/builder_parameters.json create mode 100644 dist/js/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json create mode 100644 dist/js/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json create mode 100644 dist/js/schema/material/builders/multi_material/interfaces/surface_grain_boundary_builder_parameters.json create mode 100644 dist/js/schema/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json create mode 100644 dist/js/schema/material/builders/passivation/coordination_based/builder_parameters.json create mode 100644 dist/js/schema/material/builders/passivation/surface/builder_parameters.json create mode 100644 dist/js/schema/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json create mode 100644 dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json diff --git a/dist/js/schema/material/builders/base/selector_parameters.json b/dist/js/schema/material/builders/base/selector_parameters.json new file mode 100644 index 000000000..c1c77fd33 --- /dev/null +++ b/dist/js/schema/material/builders/base/selector_parameters.json @@ -0,0 +1,15 @@ +{ + "$id": "material/builders/base/selector-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Base Selector Parameters Schema", + "description": "Base parameters for all builder selectors", + "type": "object", + "properties": { + "default_index": { + "description": "Default index for the selector", + "type": "integer", + "minimum": 0, + "default": 0 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material/builders/defects/point_defect_builder_parameters.json b/dist/js/schema/material/builders/defects/point_defect_builder_parameters.json new file mode 100644 index 000000000..3aa6ee59a --- /dev/null +++ b/dist/js/schema/material/builders/defects/point_defect_builder_parameters.json @@ -0,0 +1,14 @@ +{ + "$id": "material/builders/defects/point-defect-builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Point Defect Builder Parameters Schema", + "description": "Parameters for the point defect builder", + "type": "object", + "properties": { + "center_defect": { + "description": "Whether to center the defect", + "type": "boolean", + "default": false + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material/builders/defects/slab_defect_builder_parameters.json b/dist/js/schema/material/builders/defects/slab_defect_builder_parameters.json new file mode 100644 index 000000000..11d7f152f --- /dev/null +++ b/dist/js/schema/material/builders/defects/slab_defect_builder_parameters.json @@ -0,0 +1,22 @@ +{ + "$id": "material/builders/defects/slab-defect-builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab Defect Builder Parameters Schema", + "description": "Parameters for the slab defect builder", + "type": "object", + "properties": { + "auto_add_vacuum": { + "description": "Whether to automatically add vacuum", + "type": "boolean", + "default": true + }, + "vacuum_thickness": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Vacuum Schema", + "description": "Vacuum thickness in Angstroms", + "type": "number", + "minimum": 0, + "default": 5 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json b/dist/js/schema/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json new file mode 100644 index 000000000..f13f36158 --- /dev/null +++ b/dist/js/schema/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json @@ -0,0 +1,35 @@ +{ + "$id": "material/builders/defects/voronoi-interstitial-point-defect-builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Voronoi Interstitial Point Defect Builder Parameters Schema", + "description": "Parameters for the Voronoi interstitial point defect builder", + "#comment": "According to https://github.com/materialsproject/pymatgen-analysis-defects/blob/e2cb285de8be07b38912ae1782285ef1f463a9a9/pymatgen/analysis/defects/generators.py#L343", + "type": "object", + "properties": { + "clustering_tol": { + "description": "Clustering tolerance for merging interstitial sites", + "type": "number", + "default": 0.5 + }, + "min_dist": { + "description": "Minimum distance between interstitial and nearest atom", + "type": "number", + "default": 0.9 + }, + "ltol": { + "description": "Tolerance for lattice matching", + "type": "number", + "default": 0.2 + }, + "stol": { + "description": "Tolerance for structure matching", + "type": "number", + "default": 0.3 + }, + "angle_tol": { + "description": "Angle tolerance for structure matching", + "type": "number", + "default": 5 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material/builders/multi_material/interfaces/simple/builder_parameters.json b/dist/js/schema/material/builders/multi_material/interfaces/simple/builder_parameters.json new file mode 100644 index 000000000..4cdfcfd15 --- /dev/null +++ b/dist/js/schema/material/builders/multi_material/interfaces/simple/builder_parameters.json @@ -0,0 +1,19 @@ +{ + "$id": "material/builders/multi-material/interfaces/simple/builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Simple Interface Builder Parameters Schema", + "description": "Parameters for the simple interface builder", + "type": "object", + "properties": { + "scale_film": { + "description": "Whether to scale the film to match the substrate", + "type": "boolean", + "default": true + }, + "create_slabs": { + "description": "Whether to create slabs from the configurations or use the bulk", + "type": "boolean", + "default": true + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material/builders/multi_material/interfaces/slab_grain_boundary_builder_parameters.json b/dist/js/schema/material/builders/multi_material/interfaces/slab_grain_boundary_builder_parameters.json new file mode 100644 index 000000000..3688ecfd7 --- /dev/null +++ b/dist/js/schema/material/builders/multi_material/interfaces/slab_grain_boundary_builder_parameters.json @@ -0,0 +1,44 @@ +{ + "$id": "material/builders/multi-material/interfaces/slab-grain-boundary-builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab Grain Boundary Builder Parameters Schema", + "description": "Parameters for the slab grain boundary builder", + "type": "object", + "properties": { + "strain_matching_parameters": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "ZSL Strain Matching Parameters Schema", + "description": "Parameters for ZSL strain matching", + "$comment": "Described in https://pymatgen.org/pymatgen.analysis.interfaces.html#pymatgen.analysis.interfaces.zsl.ZSLGenerator", + "type": "object", + "properties": { + "max_area": { + "description": "Maximum area for strain matching", + "type": "number", + "default": 50 + }, + "max_area_ratio_tol": { + "description": "Maximum area ratio tolerance", + "type": "number", + "default": 0.09 + }, + "max_length_tol": { + "description": "Maximum length tolerance", + "type": "number", + "default": 0.03 + }, + "max_angle_tol": { + "description": "Maximum angle tolerance", + "type": "number", + "default": 0.01 + } + } + }, + "default_index": { + "description": "Default index for the selector", + "type": "integer", + "minimum": 0, + "default": 0 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material/builders/multi_material/interfaces/strain_matching/builder_parameters.json b/dist/js/schema/material/builders/multi_material/interfaces/strain_matching/builder_parameters.json new file mode 100644 index 000000000..11e014d45 --- /dev/null +++ b/dist/js/schema/material/builders/multi_material/interfaces/strain_matching/builder_parameters.json @@ -0,0 +1,17 @@ +{ + "$id": "material/builders/multi-material/interfaces/strain-matching/builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Strain Matching Interface Builder Parameters Schema", + "description": "Parameters for the strain matching interface builder", + "type": "object", + "properties": { + "strain_matching_parameters": { + "description": "Parameters for strain matching", + "type": [ + "object", + "null" + ], + "default": null + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json b/dist/js/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json new file mode 100644 index 000000000..08dd84bd9 --- /dev/null +++ b/dist/js/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json @@ -0,0 +1,38 @@ +{ + "$id": "material/builders/multi-material/interfaces/strain-matching/zsl-strain-matching-interface-builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "ZSL Strain Matching Interface Builder Parameters Schema", + "description": "Parameters for the ZSL strain matching interface builder", + "type": "object", + "properties": { + "strain_matching_parameters": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "ZSL Strain Matching Parameters Schema", + "description": "Parameters for ZSL strain matching", + "$comment": "Described in https://pymatgen.org/pymatgen.analysis.interfaces.html#pymatgen.analysis.interfaces.zsl.ZSLGenerator", + "type": "object", + "properties": { + "max_area": { + "description": "Maximum area for strain matching", + "type": "number", + "default": 50 + }, + "max_area_ratio_tol": { + "description": "Maximum area ratio tolerance", + "type": "number", + "default": 0.09 + }, + "max_length_tol": { + "description": "Maximum length tolerance", + "type": "number", + "default": 0.03 + }, + "max_angle_tol": { + "description": "Maximum angle tolerance", + "type": "number", + "default": 0.01 + } + } + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json b/dist/js/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json new file mode 100644 index 000000000..9bedd9423 --- /dev/null +++ b/dist/js/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json @@ -0,0 +1,30 @@ +{ + "$id": "material/builders/multi-material/interfaces/strain-matching/zsl-strain-matching-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "ZSL Strain Matching Parameters Schema", + "description": "Parameters for ZSL strain matching", + "$comment": "Described in https://pymatgen.org/pymatgen.analysis.interfaces.html#pymatgen.analysis.interfaces.zsl.ZSLGenerator", + "type": "object", + "properties": { + "max_area": { + "description": "Maximum area for strain matching", + "type": "number", + "default": 50 + }, + "max_area_ratio_tol": { + "description": "Maximum area ratio tolerance", + "type": "number", + "default": 0.09 + }, + "max_length_tol": { + "description": "Maximum length tolerance", + "type": "number", + "default": 0.03 + }, + "max_angle_tol": { + "description": "Maximum angle tolerance", + "type": "number", + "default": 0.01 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material/builders/multi_material/interfaces/surface_grain_boundary_builder_parameters.json b/dist/js/schema/material/builders/multi_material/interfaces/surface_grain_boundary_builder_parameters.json new file mode 100644 index 000000000..ce790e48d --- /dev/null +++ b/dist/js/schema/material/builders/multi_material/interfaces/surface_grain_boundary_builder_parameters.json @@ -0,0 +1,45 @@ +{ + "$id": "material/builders/multi-material/interfaces/surface-grain-boundary-builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Surface Grain Boundary Builder Parameters Schema", + "description": "Parameters for creating a grain boundary between two surface phases", + "type": "object", + "properties": { + "edge_inclusion_tolerance": { + "description": "The tolerance to include atoms on the edge of each phase, in angstroms", + "type": "number", + "default": 1 + }, + "distance_tolerance": { + "description": "The distance tolerance to remove atoms that are too close, in angstroms", + "type": "number", + "default": 1 + }, + "max_supercell_matrix_int": { + "description": "The maximum integer for the transformation matrices. If not provided, it will be determined based on the target angle and the lattice vectors automatically.", + "type": [ + "integer", + "null" + ], + "default": null + }, + "limit_max_int": { + "description": "The limit for the maximum integer for the transformation matrices when searching", + "type": [ + "integer", + "null" + ], + "default": 42 + }, + "angle_tolerance": { + "description": "The tolerance for the angle between the commensurate lattices and the target angle, in degrees.", + "type": "number", + "default": 0.1 + }, + "return_first_match": { + "description": "Whether to return the first match or all matches.", + "type": "boolean", + "default": false + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json b/dist/js/schema/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json new file mode 100644 index 000000000..c4dc16ba8 --- /dev/null +++ b/dist/js/schema/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json @@ -0,0 +1,35 @@ +{ + "$id": "material/builders/multi-material/interfaces/twisted/commensurate-lattice-twisted-interface-builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Commensurate Lattice Twisted Interface Builder Parameters Schema", + "description": "Parameters for the commensurate lattice interface builder", + "type": "object", + "properties": { + "max_supercell_matrix_int": { + "description": "The maximum integer for the transformation matrices. If not provided, it will be determined based on the target angle and the lattice vectors automatically.", + "type": [ + "integer", + "null" + ], + "default": null + }, + "limit_max_int": { + "description": "The limit for the maximum integer for the transformation matrices when searching", + "type": [ + "integer", + "null" + ], + "default": 42 + }, + "angle_tolerance": { + "description": "The tolerance for the angle between the commensurate lattices and the target angle, in degrees.", + "type": "number", + "default": 0.1 + }, + "return_first_match": { + "description": "Whether to return the first match or all matches.", + "type": "boolean", + "default": false + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material/builders/passivation/coordination_based/builder_parameters.json b/dist/js/schema/material/builders/passivation/coordination_based/builder_parameters.json new file mode 100644 index 000000000..39bcb561c --- /dev/null +++ b/dist/js/schema/material/builders/passivation/coordination_based/builder_parameters.json @@ -0,0 +1,34 @@ +{ + "$id": "material/builders/passivation/coordination-based/builder-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Coordination Based Passivation Builder Parameters Schema", + "description": "Parameters for the CoordinationPassivationBuilder", + "type": "object", + "properties": { + "coordination_threshold": { + "description": "The coordination number threshold for an atom to be considered undercoordinated", + "type": "integer", + "default": 3 + }, + "bonds_to_passivate": { + "description": "The maximum number of bonds to passivate for each undercoordinated atom", + "type": "integer", + "default": 1 + }, + "symmetry_tolerance": { + "description": "The tolerance for symmetry comparison of vectors for bonds", + "type": "number", + "default": 0.1 + }, + "shadowing_radius": { + "description": "Radius around each surface atom to exclude underlying atoms from passivation", + "type": "number", + "default": 2.5 + }, + "depth": { + "description": "Depth from the topmost (or bottommost) atom into the material to consider for passivation, accounting for features like islands, adatoms, and terraces", + "type": "number", + "default": 5 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material/builders/passivation/surface/builder_parameters.json b/dist/js/schema/material/builders/passivation/surface/builder_parameters.json new file mode 100644 index 000000000..b1b3574ad --- /dev/null +++ b/dist/js/schema/material/builders/passivation/surface/builder_parameters.json @@ -0,0 +1,19 @@ +{ + "$id": "material/builders/passivation/surface/builder_parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Surface Passivation Builder Parameters Schema", + "description": "Parameters for the SurfacePassivationBuilder, defining how atoms near the surface are detected and passivated", + "type": "object", + "properties": { + "shadowing_radius": { + "description": "Radius around each surface atom to exclude underlying atoms from passivation", + "type": "number", + "default": 2.5 + }, + "depth": { + "description": "Depth from the topmost (or bottommost) atom into the material to consider for passivation, accounting for features like islands, adatoms, and terraces", + "type": "number", + "default": 5 + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json b/dist/js/schema/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json new file mode 100644 index 000000000..4d4d09cc1 --- /dev/null +++ b/dist/js/schema/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json @@ -0,0 +1,33 @@ +{ + "$id": "material/builders/single-material/two-dimensional/slab/pymatgen-slab-generator-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Pymatgen Slab Generator Parameters Schema", + "description": "Parameters for the Pymatgen slab generator. https://github.com/materialsproject/pymatgen/blob/585bb673c4aa222669c4b0d72ffeec3dbf092630/pymatgen/core/surface.py#L1187", + "type": "object", + "properties": { + "min_vacuum_size": { + "description": "Minimum size of the vacuum in layers or angstroms", + "type": [ + "integer", + "number" + ], + "minimum": 0, + "default": 1 + }, + "in_unit_planes": { + "description": "Whether to cleave in unit planes", + "type": "boolean", + "default": true + }, + "reorient_lattice": { + "description": "Whether to reorient the lattice", + "type": "boolean", + "default": true + }, + "symmetrize": { + "description": "Whether to symmetrize the slab", + "type": "boolean", + "default": true + } + } +} \ No newline at end of file diff --git a/dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json b/dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json new file mode 100644 index 000000000..71c1814f2 --- /dev/null +++ b/dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json @@ -0,0 +1,31 @@ +{ + "$id": "material/builders/single-material/two-dimensional/slab/selector-parameters", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Slab Selector Parameters Schema", + "description": "Parameters for slab selection", + "type": "object", + "properties": { + "termination": { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Termination Schema", + "description": "Defines a specific termination of a slab", + "type": "object", + "required": [ + "chemical_elements", + "space_group_symmetry_label" + ], + "properties": { + "chemical_elements": { + "title": "Chemical Elements", + "description": "Chemical elements at the termination", + "type": "string" + }, + "space_group_symmetry_label": { + "title": "Space Group Symmetry Label", + "description": "Space group symmetry designation for the termination", + "type": "string" + } + } + } + } +} \ No newline at end of file diff --git a/dist/js/schema/materials_category/defects/base_defect_configuration.json b/dist/js/schema/materials_category/defects/base_defect_configuration.json index 55e514898..462f60a2f 100644 --- a/dist/js/schema/materials_category/defects/base_defect_configuration.json +++ b/dist/js/schema/materials_category/defects/base_defect_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/base-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Base Defect Configuration", + "title": "Base Defect Configuration Schema", "description": "Base configuration for all defect types", "type": "object", "required": [ diff --git a/dist/js/schema/materials_category/defects/one_dimensional/island_slab_defect_configuration.json b/dist/js/schema/materials_category/defects/one_dimensional/island_slab_defect_configuration.json index fb2b7b9ae..473b06e5e 100644 --- a/dist/js/schema/materials_category/defects/one_dimensional/island_slab_defect_configuration.json +++ b/dist/js/schema/materials_category/defects/one_dimensional/island_slab_defect_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/one-dimensional/island-slab-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Island Slab Defect Configuration", + "title": "Island Slab Defect Configuration Schema", "description": "Configuration for an island defect on a slab surface", "type": "object", "required": [ diff --git a/dist/js/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json b/dist/js/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json index c51439048..69bdde8d6 100644 --- a/dist/js/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json +++ b/dist/js/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/one-dimensional/surface-grain-boundary-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Surface Grain Boundary Configuration", + "title": "Surface Grain Boundary Configuration Schema", "description": "Configuration for creating a surface grain boundary", "type": "object", "required": [ @@ -15,7 +15,7 @@ }, "xy_supercell_matrix": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Supercell Matrix 2D", + "title": "Supercell Matrix 2D Schema", "description": "Supercell matrix for xy plane transformations", "type": "array", "minItems": 2, @@ -1342,7 +1342,7 @@ }, "vacuum": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Vacuum", + "title": "Vacuum Schema", "description": "Vacuum thickness in Angstroms", "type": "number", "minimum": 0, diff --git a/dist/js/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json b/dist/js/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json index 1e7acd4cc..ceeb7973a 100644 --- a/dist/js/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json +++ b/dist/js/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/one-dimensional/terrace-slab-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Terrace Slab Defect Configuration", + "title": "Terrace Slab Defect Configuration Schema", "description": "Configuration for a terrace defect on a slab surface", "type": "object", "required": [ diff --git a/dist/js/schema/materials_category/defects/slab_defect_configuration.json b/dist/js/schema/materials_category/defects/slab_defect_configuration.json index c9fd8f5dd..0366b5383 100644 --- a/dist/js/schema/materials_category/defects/slab_defect_configuration.json +++ b/dist/js/schema/materials_category/defects/slab_defect_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/slab-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Slab Defect Configuration", + "title": "Slab Defect Configuration Schema", "description": "Base configuration for defects in slab structures", "type": "object", "required": [ diff --git a/dist/js/schema/materials_category/defects/two_dimensional/passivation_configuration.json b/dist/js/schema/materials_category/defects/two_dimensional/passivation_configuration.json index 710f58a70..dd4fbf588 100644 --- a/dist/js/schema/materials_category/defects/two_dimensional/passivation_configuration.json +++ b/dist/js/schema/materials_category/defects/two_dimensional/passivation_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/two-dimensional/passivation-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Passivation Configuration", + "title": "Passivation Configuration Schema", "description": "Configuration for passivating a slab surface", "type": "object", "required": [ diff --git a/dist/js/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json b/dist/js/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json index 7e2890228..90e3611e7 100644 --- a/dist/js/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json +++ b/dist/js/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/two-dimensional/slab-grain-boundary-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Slab Grain Boundary Configuration", + "title": "Slab Grain Boundary Configuration Schema", "description": "Configuration for a grain boundary between two phases with different surfaces facing each other", "type": "object", "required": [ @@ -14,7 +14,7 @@ "properties": { "phase_1_configuration": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "SlabConfiguration", + "title": "SlabConfiguration Schema", "description": "Configuration for creating a slab from a bulk material", "type": "object", "required": [ @@ -668,7 +668,7 @@ }, "miller_indices": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Miller Indices", + "title": "Miller Indices Schema", "description": "Miller indices for crystallographic plane designation", "default": [ 0, @@ -700,7 +700,7 @@ }, "thickness": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Thickness", + "title": "Thickness Schema", "description": "Number of atomic layers in a structural component", "type": "integer", "minimum": 1, @@ -708,7 +708,7 @@ }, "vacuum": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Vacuum", + "title": "Vacuum Schema", "description": "Vacuum thickness in Angstroms", "type": "number", "minimum": 0, @@ -716,7 +716,7 @@ }, "xy_supercell_matrix": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Supercell Matrix 2D", + "title": "Supercell Matrix 2D Schema", "description": "Supercell matrix for xy plane transformations", "type": "array", "minItems": 2, @@ -762,7 +762,7 @@ }, "phase_2_configuration": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "SlabConfiguration", + "title": "SlabConfiguration Schema", "description": "Configuration for creating a slab from a bulk material", "type": "object", "required": [ @@ -1416,7 +1416,7 @@ }, "miller_indices": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Miller Indices", + "title": "Miller Indices Schema", "description": "Miller indices for crystallographic plane designation", "default": [ 0, @@ -1448,7 +1448,7 @@ }, "thickness": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Thickness", + "title": "Thickness Schema", "description": "Number of atomic layers in a structural component", "type": "integer", "minimum": 1, @@ -1456,7 +1456,7 @@ }, "vacuum": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Vacuum", + "title": "Vacuum Schema", "description": "Vacuum thickness in Angstroms", "type": "number", "minimum": 0, @@ -1464,7 +1464,7 @@ }, "xy_supercell_matrix": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Supercell Matrix 2D", + "title": "Supercell Matrix 2D Schema", "description": "Supercell matrix for xy plane transformations", "type": "array", "minItems": 2, @@ -1510,7 +1510,7 @@ }, "phase_1_termination": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Termination", + "title": "Termination Schema", "description": "Defines a specific termination of a slab", "type": "object", "required": [ @@ -1532,7 +1532,7 @@ }, "phase_2_termination": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Termination", + "title": "Termination Schema", "description": "Defines a specific termination of a slab", "type": "object", "required": [ @@ -1559,7 +1559,7 @@ }, "slab_configuration": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "SlabConfiguration", + "title": "SlabConfiguration Schema", "description": "Configuration for creating a slab from a bulk material", "type": "object", "required": [ @@ -2213,7 +2213,7 @@ }, "miller_indices": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Miller Indices", + "title": "Miller Indices Schema", "description": "Miller indices for crystallographic plane designation", "default": [ 0, @@ -2245,7 +2245,7 @@ }, "thickness": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Thickness", + "title": "Thickness Schema", "description": "Number of atomic layers in a structural component", "type": "integer", "minimum": 1, @@ -2253,7 +2253,7 @@ }, "vacuum": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Vacuum", + "title": "Vacuum Schema", "description": "Vacuum thickness in Angstroms", "type": "number", "minimum": 0, @@ -2261,7 +2261,7 @@ }, "xy_supercell_matrix": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Supercell Matrix 2D", + "title": "Supercell Matrix 2D Schema", "description": "Supercell matrix for xy plane transformations", "type": "array", "minItems": 2, @@ -2307,7 +2307,7 @@ }, "slab_termination": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Termination", + "title": "Termination Schema", "description": "Defines a specific termination of a slab", "type": "object", "required": [ diff --git a/dist/js/schema/materials_category/defects/zero_dimensional/adatom_configuration.json b/dist/js/schema/materials_category/defects/zero_dimensional/adatom_configuration.json index 02962d207..0258fb271 100644 --- a/dist/js/schema/materials_category/defects/zero_dimensional/adatom_configuration.json +++ b/dist/js/schema/materials_category/defects/zero_dimensional/adatom_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/zero-dimensional/adatom-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Adatom Configuration", + "title": "Adatom Configuration Schema", "description": "Base configuration for adatom defects on a surface", "type": "object", "required": [ diff --git a/dist/js/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json b/dist/js/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json index e1988f686..6f1af907a 100644 --- a/dist/js/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json +++ b/dist/js/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/zero-dimensional/defect-pair-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Point Defect Pair Configuration", + "title": "Point Defect Pair Configuration Schema", "description": "Configuration for a pair of point defects", "type": "object", "required": [ @@ -20,7 +20,7 @@ "oneOf": [ { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Point Defect Configuration", + "title": "Point Defect Configuration Schema", "description": "Configuration for point defects in a crystal", "type": "object", "required": [ @@ -718,7 +718,7 @@ }, { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Adatom Configuration", + "title": "Adatom Configuration Schema", "description": "Base configuration for adatom defects on a surface", "type": "object", "required": [ @@ -1403,7 +1403,7 @@ "oneOf": [ { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Point Defect Configuration", + "title": "Point Defect Configuration Schema", "description": "Configuration for point defects in a crystal", "type": "object", "required": [ @@ -2101,7 +2101,7 @@ }, { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Adatom Configuration", + "title": "Adatom Configuration Schema", "description": "Base configuration for adatom defects on a surface", "type": "object", "required": [ diff --git a/dist/js/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json b/dist/js/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json index 155449e1e..0491131d5 100644 --- a/dist/js/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json +++ b/dist/js/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/zero-dimensional/point-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Point Defect Configuration", + "title": "Point Defect Configuration Schema", "description": "Configuration for point defects in a crystal", "type": "object", "required": [ diff --git a/dist/js/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json b/dist/js/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json index fab02cebd..60d468848 100644 --- a/dist/js/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json +++ b/dist/js/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/defects/zero-dimensional/slab-point-defect-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Slab Point Defect Configuration", + "title": "Slab Point Defect Configuration Schema", "description": "Configuration for point defects on a slab surface", "type": "object", "required": [ diff --git a/dist/js/schema/materials_category/multi_material/interfaces/configuration.json b/dist/js/schema/materials_category/multi_material/interfaces/configuration.json index 55d20e6b6..538c9abbc 100644 --- a/dist/js/schema/materials_category/multi_material/interfaces/configuration.json +++ b/dist/js/schema/materials_category/multi_material/interfaces/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/multi-material/interfaces/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Interface Configuration", + "title": "Interface Configuration Schema", "description": "Configuration for an interface between two slabs", "type": "object", "required": [ @@ -13,7 +13,7 @@ "properties": { "film_configuration": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "SlabConfiguration", + "title": "SlabConfiguration Schema", "description": "Configuration for creating a slab from a bulk material", "type": "object", "required": [ @@ -667,7 +667,7 @@ }, "miller_indices": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Miller Indices", + "title": "Miller Indices Schema", "description": "Miller indices for crystallographic plane designation", "default": [ 0, @@ -699,7 +699,7 @@ }, "thickness": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Thickness", + "title": "Thickness Schema", "description": "Number of atomic layers in a structural component", "type": "integer", "minimum": 1, @@ -707,7 +707,7 @@ }, "vacuum": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Vacuum", + "title": "Vacuum Schema", "description": "Vacuum thickness in Angstroms", "type": "number", "minimum": 0, @@ -715,7 +715,7 @@ }, "xy_supercell_matrix": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Supercell Matrix 2D", + "title": "Supercell Matrix 2D Schema", "description": "Supercell matrix for xy plane transformations", "type": "array", "minItems": 2, @@ -761,7 +761,7 @@ }, "substrate_configuration": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "SlabConfiguration", + "title": "SlabConfiguration Schema", "description": "Configuration for creating a slab from a bulk material", "type": "object", "required": [ @@ -1415,7 +1415,7 @@ }, "miller_indices": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Miller Indices", + "title": "Miller Indices Schema", "description": "Miller indices for crystallographic plane designation", "default": [ 0, @@ -1447,7 +1447,7 @@ }, "thickness": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Thickness", + "title": "Thickness Schema", "description": "Number of atomic layers in a structural component", "type": "integer", "minimum": 1, @@ -1455,7 +1455,7 @@ }, "vacuum": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Vacuum", + "title": "Vacuum Schema", "description": "Vacuum thickness in Angstroms", "type": "number", "minimum": 0, @@ -1463,7 +1463,7 @@ }, "xy_supercell_matrix": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Supercell Matrix 2D", + "title": "Supercell Matrix 2D Schema", "description": "Supercell matrix for xy plane transformations", "type": "array", "minItems": 2, @@ -1509,7 +1509,7 @@ }, "film_termination": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Termination", + "title": "Termination Schema", "description": "Defines a specific termination of a slab", "type": "object", "required": [ @@ -1531,7 +1531,7 @@ }, "substrate_termination": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Termination", + "title": "Termination Schema", "description": "Defines a specific termination of a slab", "type": "object", "required": [ @@ -1559,7 +1559,7 @@ }, "vacuum": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Vacuum", + "title": "Vacuum Schema", "description": "Vacuum thickness in Angstroms", "type": "number", "minimum": 0, diff --git a/dist/js/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json b/dist/js/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json index b6ddbe4bd..58684a856 100644 --- a/dist/js/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json +++ b/dist/js/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/multi-material/interfaces/nanoribbon/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "NanoRibbon Twisted Interface Configuration", + "title": "NanoRibbon Twisted Interface Configuration Schema", "description": "Configuration for creating a twisted interface between two nanoribbons", "type": "object", "required": [ @@ -22,7 +22,7 @@ }, "vacuum_x": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Vacuum", + "title": "Vacuum Schema", "description": "Vacuum thickness in Angstroms", "type": "number", "minimum": 0, @@ -30,7 +30,7 @@ }, "vacuum_y": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Vacuum", + "title": "Vacuum Schema", "description": "Vacuum thickness in Angstroms", "type": "number", "minimum": 0, @@ -1339,7 +1339,7 @@ }, "vacuum": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Vacuum", + "title": "Vacuum Schema", "description": "Vacuum thickness in Angstroms", "type": "number", "minimum": 0, diff --git a/dist/js/schema/materials_category/multi_material/interfaces/twisted/configuration.json b/dist/js/schema/materials_category/multi_material/interfaces/twisted/configuration.json index 924448454..52c527617 100644 --- a/dist/js/schema/materials_category/multi_material/interfaces/twisted/configuration.json +++ b/dist/js/schema/materials_category/multi_material/interfaces/twisted/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/multi-material/interfaces/twisted/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Twisted Interface Configuration", + "title": "Twisted Interface Configuration Schema", "description": "Configuration for creating a twisted interface between two layers", "type": "object", "required": [ @@ -1311,7 +1311,7 @@ }, "vacuum": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Vacuum", + "title": "Vacuum Schema", "description": "Vacuum thickness in Angstroms", "type": "number", "minimum": 0, diff --git a/dist/js/schema/materials_category/perturbation/configuration.json b/dist/js/schema/materials_category/perturbation/configuration.json index 06251e229..0760a2258 100644 --- a/dist/js/schema/materials_category/perturbation/configuration.json +++ b/dist/js/schema/materials_category/perturbation/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/perturbation/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Perturbation Configuration", + "title": "Perturbation Configuration Schema", "description": "Configuration for applying geometric perturbation to a material", "definitions": { "perturbationFunctionHolder": { diff --git a/dist/js/schema/materials_category/single_material/two_dimensional/slab/configuration.json b/dist/js/schema/materials_category/single_material/two_dimensional/slab/configuration.json index 81358b848..fd7afd54e 100644 --- a/dist/js/schema/materials_category/single_material/two_dimensional/slab/configuration.json +++ b/dist/js/schema/materials_category/single_material/two_dimensional/slab/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/single-material/two-dimensional/slab/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "SlabConfiguration", + "title": "SlabConfiguration Schema", "description": "Configuration for creating a slab from a bulk material", "type": "object", "required": [ @@ -655,7 +655,7 @@ }, "miller_indices": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Miller Indices", + "title": "Miller Indices Schema", "description": "Miller indices for crystallographic plane designation", "default": [ 0, @@ -687,7 +687,7 @@ }, "thickness": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Thickness", + "title": "Thickness Schema", "description": "Number of atomic layers in a structural component", "type": "integer", "minimum": 1, @@ -695,7 +695,7 @@ }, "vacuum": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Vacuum", + "title": "Vacuum Schema", "description": "Vacuum thickness in Angstroms", "type": "number", "minimum": 0, @@ -703,7 +703,7 @@ }, "xy_supercell_matrix": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Supercell Matrix 2D", + "title": "Supercell Matrix 2D Schema", "description": "Supercell matrix for xy plane transformations", "type": "array", "minItems": 2, diff --git a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json index fdc77cf84..70aee271d 100644 --- a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json +++ b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/single-material/zero-dimensional/nanoparticle/ase-based/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "ASE-Based Nanoparticle Configuration", + "title": "ASE-Based Nanoparticle Configuration Schema", "description": "Configuration for nanoparticles created using ASE constructors", "type": "object", "required": [ diff --git a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json index 82f2a003b..c10940c4a 100644 --- a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json +++ b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/single-material/zero-dimensional/nanoparticle/base-configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Base Nanoparticle Configuration", + "title": "Base Nanoparticle Configuration Schema", "description": "Base configuration for all nanoparticle types", "type": "object", "required": [ diff --git a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json index 8044bdbae..afb8a1f1e 100644 --- a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json +++ b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/single-material/zero-dimensional/nanoparticle/slab-based/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Slab-Based Nanoparticle Configuration", + "title": "Slab-Based Nanoparticle Configuration Schema", "description": "Configuration for nanoparticles created by filtering slabs", "type": "object", "required": [ @@ -16,7 +16,7 @@ }, "orientation_z": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Miller Indices", + "title": "Miller Indices Schema", "description": "Miller indices for crystallographic plane designation", "default": [ 0, diff --git a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json index 511b73059..3e901d8bc 100644 --- a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json +++ b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/single-material/zero-dimensional/nanoparticle/sphere-based/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Sphere Slab-Based Nanoparticle Configuration", + "title": "Sphere Slab-Based Nanoparticle Configuration Schema", "description": "Configuration for spherical nanoparticles created from slabs", "type": "object", "required": [ @@ -22,7 +22,7 @@ }, "orientation_z": { "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Miller Indices", + "title": "Miller Indices Schema", "description": "Miller indices for crystallographic plane designation", "default": [ 0, diff --git a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json index ab9f69021..e19fe48bd 100644 --- a/dist/js/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json +++ b/dist/js/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json @@ -1,7 +1,7 @@ { "$id": "materials-category/single-material/zero-dimensional/nanoribbon/configuration", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "NanoRibbon Configuration", + "title": "NanoRibbon Configuration Schema", "description": "Configuration for building a nanoribbon from a material", "type": "object", "required": [ diff --git a/dist/js/schema/reusable/material/slab/miller_indices.json b/dist/js/schema/reusable/material/slab/miller_indices.json index 97e5bfe39..e42ad8371 100644 --- a/dist/js/schema/reusable/material/slab/miller_indices.json +++ b/dist/js/schema/reusable/material/slab/miller_indices.json @@ -1,7 +1,7 @@ { "$id": "reusable/material/slab/miller-indices", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Miller Indices", + "title": "Miller Indices Schema", "description": "Miller indices for crystallographic plane designation", "default": [ 0, diff --git a/dist/js/schema/reusable/material/slab/repetitions.json b/dist/js/schema/reusable/material/slab/repetitions.json index 5f6616d97..c46c2d94b 100644 --- a/dist/js/schema/reusable/material/slab/repetitions.json +++ b/dist/js/schema/reusable/material/slab/repetitions.json @@ -1,7 +1,7 @@ { "$id": "reusable/material/slab/repetitions", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Crystal Repetitions", + "title": "Crystal Repetitions Schema", "description": "Number of unit cells to repeat in each direction for a crystal structure", "type": "array", "minItems": 3, diff --git a/dist/js/schema/reusable/material/slab/termination.json b/dist/js/schema/reusable/material/slab/termination.json index b12433235..8e7abe073 100644 --- a/dist/js/schema/reusable/material/slab/termination.json +++ b/dist/js/schema/reusable/material/slab/termination.json @@ -1,7 +1,7 @@ { "$id": "reusable/material/slab/termination", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Termination", + "title": "Termination Schema", "description": "Defines a specific termination of a slab", "type": "object", "required": [ diff --git a/dist/js/schema/reusable/material/slab/thickness.json b/dist/js/schema/reusable/material/slab/thickness.json index 3db15903c..60767b88d 100644 --- a/dist/js/schema/reusable/material/slab/thickness.json +++ b/dist/js/schema/reusable/material/slab/thickness.json @@ -1,7 +1,7 @@ { "$id": "reusable/material/slab/thickness", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Thickness", + "title": "Thickness Schema", "description": "Number of atomic layers in a structural component", "type": "integer", "minimum": 1, diff --git a/dist/js/schema/reusable/material/slab/vacuum.json b/dist/js/schema/reusable/material/slab/vacuum.json index af4f5c724..3fd8171d4 100644 --- a/dist/js/schema/reusable/material/slab/vacuum.json +++ b/dist/js/schema/reusable/material/slab/vacuum.json @@ -1,7 +1,7 @@ { "$id": "reusable/material/slab/vacuum", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Vacuum", + "title": "Vacuum Schema", "description": "Vacuum thickness in Angstroms", "type": "number", "minimum": 0, diff --git a/dist/js/schema/reusable/material/supercell_matrix_2d.json b/dist/js/schema/reusable/material/supercell_matrix_2d.json index 7e8bdd15d..a67984adc 100644 --- a/dist/js/schema/reusable/material/supercell_matrix_2d.json +++ b/dist/js/schema/reusable/material/supercell_matrix_2d.json @@ -1,7 +1,7 @@ { "$id": "reusable/material/supercell_matrix_2d", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Supercell Matrix 2D", + "title": "Supercell Matrix 2D Schema", "description": "Supercell matrix for xy plane transformations", "type": "array", "minItems": 2, diff --git a/dist/js/schema/reusable/material/supercell_matrix_3d.json b/dist/js/schema/reusable/material/supercell_matrix_3d.json index cffd96484..318e8c6da 100644 --- a/dist/js/schema/reusable/material/supercell_matrix_3d.json +++ b/dist/js/schema/reusable/material/supercell_matrix_3d.json @@ -1,7 +1,7 @@ { "$id": "reusable/material/supercell_matrix_3d", "$schema": "http://json-schema.org/draft-07/schema#", - "title": "Supercell Matrix 3D", + "title": "Supercell Matrix 3D Schema", "description": "3x3 matrix of integers for transforming a unit cell into a supercell", "type": "array", "minItems": 3, diff --git a/dist/js/schemas.json b/dist/js/schemas.json index 301d44a57..f7fd22ba1 100644 --- a/dist/js/schemas.json +++ b/dist/js/schemas.json @@ -1 +1 @@ -[{"$id":"3pse/db/nist-jarvis/2024.3.13/atoms","$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS Atoms schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","type":"object","additionalProperties":false,"properties":{"lattice_mat":{"type":"array","description":"Crystal lattice vectors as a 3x3 matrix, in Angstroms","minItems":3,"maxItems":3,"items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}},"coords":{"type":"array","description":"Atomic coordinates for each atom in the unit cell","minItems":1,"items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}},"elements":{"type":"array","description":"Atomic elements for each atom in the unit cell in the same order as `coords`","minItems":1,"items":{"type":"string"}},"abc":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"angles":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"cartesian":{"type":"boolean","description":"True if the coordinates are in Cartesian space, false if in fractional space"},"props":{"type":"array","description":"Additional properties for each of the atoms","items":{"type":"string"}}}},{"$id":"3pse/db/nist-jarvis/2024.3.13/db-entry","$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS db entry schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","type":"object","additionalProperties":true,"properties":{"atoms":{"$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS Atoms schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","type":"object","additionalProperties":false,"properties":{"lattice_mat":{"type":"array","description":"Crystal lattice vectors as a 3x3 matrix, in Angstroms","minItems":3,"maxItems":3,"items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}},"coords":{"type":"array","description":"Atomic coordinates for each atom in the unit cell","minItems":1,"items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}},"elements":{"type":"array","description":"Atomic elements for each atom in the unit cell in the same order as `coords`","minItems":1,"items":{"type":"string"}},"abc":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"angles":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"cartesian":{"type":"boolean","description":"True if the coordinates are in Cartesian space, false if in fractional space"},"props":{"type":"array","description":"Additional properties for each of the atoms","items":{"type":"string"}}}},"jid":{"type":"string","description":"The id of the entry in the database, e.g. JVASP-677"}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/atomic-positions","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic positions schema","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1493","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom","crystal","crystal_sg"],"default":"alat"},"values":{"type":"array","items":{"type":"object","required":["x","y","z"],"additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom as specified in ATOMIC_SPECIES"},"x":{"type":"number","description":"atomic positions"},"y":{"type":"number","description":"atomic positions"},"z":{"type":"number","description":"atomic positions"},"if_pos(1)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(2)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(3)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1}}}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/atomic-species","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic species schema","type":"object","additionalProperties":false,"properties":{"values":{"type":"array","items":{"type":"object","additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"Mass_X":{"type":"number","description":"mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"},"PseudoPot_X":{"type":"string","description":"PseudoPot_X"}}}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/cell","$schema":"http://json-schema.org/draft-07/schema#","title":"cell schema","type":"object","oneOf":[{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","sd","damp-pr","damp-w","bfgs"],"default":"bfgs","description":"CASE ( calculation == 'vc-relax' )"}}},{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","pr","w"],"description":"CASE ( calculation == 'vc-md' )"}}}],"additionalProperties":false,"properties":{"press":{"type":"number","description":"Target pressure [KBar] in a variable-cell md or relaxation run.","default":0},"wmass":{"type":"number","description":"Fictitious cell mass [amu] for variable-cell simulations (both 'vc-md' and 'vc-relax'). Default: 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD"},"cell_factor":{"type":"number","description":"Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation. Default: 2.0 for variable-cell calculations, 1.0 otherwise"},"press_conv_thr":{"type":"number","default":0.5,"description":"Convergence threshold on the pressure for variable cell relaxation ('vc-relax' : note that the other convergence thresholds for ionic relaxation apply as well)."},"cell_dofree":{"type":"string","enum":["all","ibrav","a","b","c","fixa","fixb","fixc","x","y","xy","xz","xyz","shape","volume","2Dxy","2Dshape","epitaxial_ab","epitaxial_ac","epitaxial_bc"],"default":"all","description":"Select which of the cell parameters should be moved"}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/cell-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"cell parameters schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom"],"description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"values":{"type":"object","additionalProperties":false,"properties":{"v1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"v2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"v3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/control","$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/electrons","$schema":"http://json-schema.org/draft-07/schema#","title":"electrons schema","type":"object","additionalProperties":false,"properties":{"electron_maxstep":{"type":"integer","default":100,"description":"maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops."},"exx_maxstep":{"type":"integer","default":100,"description":"maximum number of outer iterations in a scf calculation with exact exchange."},"scf_must_converge":{"type":"boolean","default":true,"description":"If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care."},"conv_thr":{"type":"number"},"adaptive_thr":{"type":"boolean","default":false,"description":"If .TRUE. this turns on the use of an adaptive conv_thr for the inner scf loops when using EXX."},"conv_thr_init":{"type":"number","description":"When adaptive_thr = .TRUE. this is the convergence threshold used for the first scf cycle."},"conv_thr_multi":{"type":"number","description":"When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: max( conv_thr, conv_thr_multi * dexx )"},"mixing_mode":{"type":"string","enum":["plain","TF","local-TF"],"default":"plain"},"mixing_beta":{"type":"number","description":"mixing factor for self-consistency"},"mixing_ndim":{"type":"integer","default":8,"description":"number of iterations used in mixing scheme"},"mixing_fixed_ns":{"type":"integer","default":0,"description":"For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term )."},"diagonalization":{"type":"string","enum":["david","cg","ppcg","paro","ParO","rmm-davidson","rmm-paro"],"default":"david"},"diago_thr_init":{"type":"number","description":"Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence)."},"diago_cg_maxiter":{"type":"integer","description":"For conjugate gradient diagonalization: max number of iterations"},"diago_ppcg_maxiter":{"type":"integer","description":"For ppcg diagonalization: max number of iterations"},"diago_david_ndim":{"type":"integer","default":2,"description":"For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_ndim":{"type":"integer","default":4,"description":"For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_conv":{"type":"boolean","default":false,"description":"If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once."},"diago_gs_nblock":{"type":"integer","default":16,"description":"For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization"},"diago_full_acc":{"type":"boolean","default":false,"description":"If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties)."},"efield":{"type":"number","description":"Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."},"efield_cart":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"efield_phase":{"type":"string","enum":["read","write","none"],"default":"none"},"startingpot":{"type":"string","enum":["atomic","file"]},"startingwfc":{"type":"string","enum":["atomic","atomic+random","random","file"],"default":"atomic+random"},"tqr":{"type":"boolean","default":false,"description":"If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"},"real_space":{"type":"boolean","default":false,"description":"If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!"}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/hubbard","$schema":"http://json-schema.org/draft-07/schema#","title":"hubbard schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["atomic","ortho-atomic","norm-atomic","wf","pseudo"]},"values":{"oneOf":[{"description":"IF DFT+U","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1764","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1784","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}}]}},{"description":"IF DFT+U+J","type":"array","items":{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1817","additionalProperties":false,"properties":{"paramType":{"type":"string","enum":["U","J","B","E2","E3"],"description":"character describing the type of Hubbard parameter allowed values: U, J and either B (for d-orbitals) or E2 and E3 (for f-orbitals)"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"paramValue":{"type":"number","description":"value of the J0 parameter (in eV)"}}}},{"description":"IF DFT+U+V","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1847","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1865","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1884","additionalProperties":false,"properties":{"V":{"type":"string","enum":["V"],"description":"string constant \"V\"; indicates the specs for the V parameter will be given"},"label(I)":{"type":"string","description":"label of the atom I (as defined in ATOMIC_SPECIES)"},"manifold(I)":{"type":"string","description":"specs of the manifold for atom I (e.g., 3d, 2p...)"},"label(J)":{"type":"string","description":"label of the atom J (as defined in ATOMIC_SPECIES)"},"manifold(J)":{"type":"string","description":"specs of the manifold for atom J (e.g., 3d, 2p...)"},"I":{"type":"integer","description":"index of the atom I"},"J":{"type":"integer","description":"index of the atom J"},"v_val(I,J)":{"type":"number","description":"value of the V parameter for the atom pair I,J (in eV)"}}}]}}]}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/ions","$schema":"http://json-schema.org/draft-07/schema#","title":"ions schema","type":"object","oneOf":[{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp","fire"],"default":"bfgs","description":"CASE: calculation == 'relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["verlet","langevin","langevin-smc"],"default":"verlet","description":"CASE: calculation == 'md'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp"],"default":"bfgs","description":"CASE: calculation == 'vc-relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["beeman"],"default":"beeman","description":"CASE: calculation == 'vc-md'"}}}],"additionalProperties":false,"properties":{"ion_positions":{"type":"string","enum":["default","from_input"],"default":"default"},"ion_velocities":{"type":"string","enum":["default","from_input"],"default":"default"},"pot_extrapolation":{"type":"string","enum":["none","atomic","first_order","second_order"],"default":"atomic","description":"Used to extrapolate the potential from preceding ionic steps."},"wfc_extrapolation":{"type":"string","enum":["none","first_order","second_order"],"default":"none","description":"Used to extrapolate the wavefunctions from preceding ionic steps."},"remove_rigid_rot":{"type":"boolean","default":false,"description":"This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells."},"ion_temperature":{"type":"string","enum":["rescaling","rescale-v","rescale-T","reduce-T","berendsen","andersen","svr","initial","not_controlled"],"default":"not_controlled"},"tempw":{"type":"number","description":"Starting temperature (Kelvin) in MD runs target temperature for most thermostats.","default":300},"tolp":{"type":"number","description":"Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.","default":100},"delta_t":{"type":"number","default":1},"nraise":{"type":"integer","default":1},"refold_pos":{"type":"boolean","default":false,"description":"This keyword applies only in the case of molecular dynamics or damped dynamics. If true the ions are refolded at each step into the supercell."},"upscale":{"type":"number","description":"Max reduction factor for conv_thr during structural optimization conv_thr is automatically reduced when the relaxation approaches convergence so that forces are still accurate, but conv_thr will not be reduced to less that conv_thr / upscale.","default":100},"bfgs_ndim":{"type":"integer","default":1,"description":"Number of old forces and displacements vectors used in the PULAY mixing of the residual vectors obtained on the basis of the inverse hessian matrix given by the BFGS algorithm."},"trust_radius_max":{"type":"number","description":"Maximum ionic displacement in the structural relaxation. (bfgs only)","default":0.8},"trust_radius_min":{"type":"number","description":"Minimum ionic displacement in the structural relaxation BFGS is reset when trust_radius < trust_radius_min. (bfgs only)","default":0.001},"trust_radius_ini":{"type":"number","description":"Initial ionic displacement in the structural relaxation. (bfgs only)","default":0.5},"w_1":{"type":"number","default":0.01},"w_2":{"type":"number","description":"Parameters used in line search based on the Wolfe conditions. (bfgs only)","default":0.5},"fire_alpha_init":{"type":"number","description":"Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3","default":0.2},"fire_falpha":{"type":"number","description":"Scaling of the alpha mixing parameter for steps with P > 0;","default":0.99},"fire_nmin":{"type":"integer","default":5,"description":"Minimum number of steps with P > 0 before increase of dt"},"fire_f_inc":{"type":"number","description":"Factor for increasing dt","default":1.1},"fire_f_dec":{"type":"number","description":"Factor for decreasing dt","default":0.5},"fire_dtmax":{"type":"number","description":"Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt","default":10}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/k-points","$schema":"http://json-schema.org/draft-07/schema#","title":"k points schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["tpiba","automatic","crystal","gamma","tpiba_b","crystal_b","tpiba_c","crystal_c"]},"values":{"oneOf":[{"type":"array","description":"K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c","items":{"type":"object","additionalProperties":false,"properties":{"nks":{"type":"integer","description":"Number of supplied special k-points."},"xk_x":{"type":"number"},"xk_y":{"type":"number"},"xk_z":{"type":"number"},"wk":{"type":"number"}}}},{"type":"object","description":"K_POINTS automatic","additionalProperties":false,"properties":{"nk1":{"type":"integer","description":"Number of supplied special k-points."},"nk2":{"type":"integer","description":"Number of supplied special k-points."},"nk3":{"type":"integer","description":"Number of supplied special k-points."},"sk1":{"type":"integer","description":"Number of supplied special k-points."},"sk2":{"type":"integer","description":"Number of supplied special k-points."},"sk3":{"type":"integer","description":"Number of supplied special k-points."}}},{"type":"null","description":"K_POINTS gamma"}]}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/system","$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","anyOf":[{"properties":{"celldm":{"type":"array","minItems":6,"maxItems":6,"items":{"type":"number"}}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"required":["ibrav","nat","ntyp","ecutwfc"],"additionalProperties":false,"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. Must be .gt. ecutwfc. Not implemented for stress calculation and for US-PP and PAW pseudopotentials."},"nr1":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr2":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr3":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr1s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr2s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr3s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nosym":{"type":"boolean","default":false},"nosym_evc":{"type":"boolean","default":false},"noinv":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of k => -k symmetry (time reversal) in k-point generation"},"no_t_rev":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of magnetic symmetry operations that consist in a rotation + time reversal."},"force_symmorphic":{"type":"boolean","default":false,"description":"if (.TRUE.) force the symmetry group to be symmorphic by disabling symmetry operations having an associated fractionary translation"},"use_all_frac":{"type":"boolean","default":false},"occupations":{"type":"string","enum":["smearing","tetrahedra","tetrahedra_lin","tetrahedra_opt","fixed","from_input"]},"one_atom_occupations":{"type":"boolean","default":false},"starting_spin_angle":{"type":"boolean","default":false},"degauss_cond":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in the conduction manifold in a two-chemical potential calculation (twochem=.true.)."},"nelec_cond":{"type":"number","default":0,"description":"Number of electrons placed in the conduction manifold in a two-chemical potential calculation (twochem=.true.). Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost."},"sci_vb":{"type":"number","default":0,"description":"Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"sci_cb":{"type":"number","default":0,"description":"Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"noncolin":{"type":"boolean","default":false,"description":"if .true. the program will perform a noncollinear calculation."},"ecfixed":{"type":"number","default":0},"qcutz":{"type":"number","default":0},"q2sigma":{"type":"number","default":0.1},"input_dft":{"type":"string","description":"Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"},"ace":{"type":"boolean","default":true,"description":"Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092"},"exx_fraction":{"type":"number","description":"Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."},"screening_parameter":{"type":"number","default":0.106,"description":"screening_parameter for HSE like hybrid functionals."},"exxdiv_treatment":{"type":"string","default":"gygi-baldereschi","enum":["gygi-baldereschi","vcut_spherical","vcut_ws","none"]},"x_gamma_extrapolation":{"type":"boolean","default":true,"description":"Specific for EXX. If .true., extrapolate the G=0 term of the potential"},"ecutvcut":{"type":"number","description":"Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors."},"nqx1":{"type":"integer","default":0,"description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx2":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx3":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"localization_thr":{"type":"number","default":0,"description":"Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation"},"Hubbard_occ":{"type":"array","items":{"type":"array","minItems":3,"maxItems":3,"items":[{"type":"integer","minimum":1},{"type":"integer","minimum":1,"maximum":3},{"type":"number"}]}},"Hubbard_alpha":{"type":"array","items":{"type":"number","default":0}},"Hubbard_beta":{"type":"array","items":{"type":"number","default":0}},"starting_ns_eigenvalue":{"type":"array","items":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"dmft":{"type":"boolean","default":false,"description":"If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types.","items":{"type":"number"}},"angle2":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only.","items":{"type":"number"}},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","maxItems":3,"minItems":3,"items":{"type":"number","default":0}},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","type":"object","additionalProperties":false,"properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","anyOf":[{"properties":{"celldm":{"type":"array","minItems":6,"maxItems":6,"items":{"type":"number"}}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"required":["ibrav","nat","ntyp","ecutwfc"],"additionalProperties":false,"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. Must be .gt. ecutwfc. Not implemented for stress calculation and for US-PP and PAW pseudopotentials."},"nr1":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr2":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr3":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr1s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr2s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr3s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nosym":{"type":"boolean","default":false},"nosym_evc":{"type":"boolean","default":false},"noinv":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of k => -k symmetry (time reversal) in k-point generation"},"no_t_rev":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of magnetic symmetry operations that consist in a rotation + time reversal."},"force_symmorphic":{"type":"boolean","default":false,"description":"if (.TRUE.) force the symmetry group to be symmorphic by disabling symmetry operations having an associated fractionary translation"},"use_all_frac":{"type":"boolean","default":false},"occupations":{"type":"string","enum":["smearing","tetrahedra","tetrahedra_lin","tetrahedra_opt","fixed","from_input"]},"one_atom_occupations":{"type":"boolean","default":false},"starting_spin_angle":{"type":"boolean","default":false},"degauss_cond":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in the conduction manifold in a two-chemical potential calculation (twochem=.true.)."},"nelec_cond":{"type":"number","default":0,"description":"Number of electrons placed in the conduction manifold in a two-chemical potential calculation (twochem=.true.). Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost."},"sci_vb":{"type":"number","default":0,"description":"Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"sci_cb":{"type":"number","default":0,"description":"Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"noncolin":{"type":"boolean","default":false,"description":"if .true. the program will perform a noncollinear calculation."},"ecfixed":{"type":"number","default":0},"qcutz":{"type":"number","default":0},"q2sigma":{"type":"number","default":0.1},"input_dft":{"type":"string","description":"Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"},"ace":{"type":"boolean","default":true,"description":"Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092"},"exx_fraction":{"type":"number","description":"Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."},"screening_parameter":{"type":"number","default":0.106,"description":"screening_parameter for HSE like hybrid functionals."},"exxdiv_treatment":{"type":"string","default":"gygi-baldereschi","enum":["gygi-baldereschi","vcut_spherical","vcut_ws","none"]},"x_gamma_extrapolation":{"type":"boolean","default":true,"description":"Specific for EXX. If .true., extrapolate the G=0 term of the potential"},"ecutvcut":{"type":"number","description":"Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors."},"nqx1":{"type":"integer","default":0,"description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx2":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx3":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"localization_thr":{"type":"number","default":0,"description":"Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation"},"Hubbard_occ":{"type":"array","items":{"type":"array","minItems":3,"maxItems":3,"items":[{"type":"integer","minimum":1},{"type":"integer","minimum":1,"maximum":3},{"type":"number"}]}},"Hubbard_alpha":{"type":"array","items":{"type":"number","default":0}},"Hubbard_beta":{"type":"array","items":{"type":"number","default":0}},"starting_ns_eigenvalue":{"type":"array","items":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"dmft":{"type":"boolean","default":false,"description":"If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types.","items":{"type":"number"}},"angle2":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only.","items":{"type":"number"}},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","maxItems":3,"minItems":3,"items":{"type":"number","default":0}},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}}},"&ELECTRONS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"electrons schema","type":"object","additionalProperties":false,"properties":{"electron_maxstep":{"type":"integer","default":100,"description":"maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops."},"exx_maxstep":{"type":"integer","default":100,"description":"maximum number of outer iterations in a scf calculation with exact exchange."},"scf_must_converge":{"type":"boolean","default":true,"description":"If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care."},"conv_thr":{"type":"number"},"adaptive_thr":{"type":"boolean","default":false,"description":"If .TRUE. this turns on the use of an adaptive conv_thr for the inner scf loops when using EXX."},"conv_thr_init":{"type":"number","description":"When adaptive_thr = .TRUE. this is the convergence threshold used for the first scf cycle."},"conv_thr_multi":{"type":"number","description":"When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: max( conv_thr, conv_thr_multi * dexx )"},"mixing_mode":{"type":"string","enum":["plain","TF","local-TF"],"default":"plain"},"mixing_beta":{"type":"number","description":"mixing factor for self-consistency"},"mixing_ndim":{"type":"integer","default":8,"description":"number of iterations used in mixing scheme"},"mixing_fixed_ns":{"type":"integer","default":0,"description":"For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term )."},"diagonalization":{"type":"string","enum":["david","cg","ppcg","paro","ParO","rmm-davidson","rmm-paro"],"default":"david"},"diago_thr_init":{"type":"number","description":"Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence)."},"diago_cg_maxiter":{"type":"integer","description":"For conjugate gradient diagonalization: max number of iterations"},"diago_ppcg_maxiter":{"type":"integer","description":"For ppcg diagonalization: max number of iterations"},"diago_david_ndim":{"type":"integer","default":2,"description":"For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_ndim":{"type":"integer","default":4,"description":"For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_conv":{"type":"boolean","default":false,"description":"If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once."},"diago_gs_nblock":{"type":"integer","default":16,"description":"For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization"},"diago_full_acc":{"type":"boolean","default":false,"description":"If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties)."},"efield":{"type":"number","description":"Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."},"efield_cart":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"efield_phase":{"type":"string","enum":["read","write","none"],"default":"none"},"startingpot":{"type":"string","enum":["atomic","file"]},"startingwfc":{"type":"string","enum":["atomic","atomic+random","random","file"],"default":"atomic+random"},"tqr":{"type":"boolean","default":false,"description":"If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"},"real_space":{"type":"boolean","default":false,"description":"If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!"}}},"&IONS":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"ions schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp","fire"],"default":"bfgs","description":"CASE: calculation == 'relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["verlet","langevin","langevin-smc"],"default":"verlet","description":"CASE: calculation == 'md'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp"],"default":"bfgs","description":"CASE: calculation == 'vc-relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["beeman"],"default":"beeman","description":"CASE: calculation == 'vc-md'"}}}],"properties":{"ion_positions":{"type":"string","enum":["default","from_input"],"default":"default"},"ion_velocities":{"type":"string","enum":["default","from_input"],"default":"default"},"pot_extrapolation":{"type":"string","enum":["none","atomic","first_order","second_order"],"default":"atomic","description":"Used to extrapolate the potential from preceding ionic steps."},"wfc_extrapolation":{"type":"string","enum":["none","first_order","second_order"],"default":"none","description":"Used to extrapolate the wavefunctions from preceding ionic steps."},"remove_rigid_rot":{"type":"boolean","default":false,"description":"This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells."},"ion_temperature":{"type":"string","enum":["rescaling","rescale-v","rescale-T","reduce-T","berendsen","andersen","svr","initial","not_controlled"],"default":"not_controlled"},"tempw":{"type":"number","description":"Starting temperature (Kelvin) in MD runs target temperature for most thermostats.","default":300},"tolp":{"type":"number","description":"Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.","default":100},"delta_t":{"type":"number","default":1},"nraise":{"type":"integer","default":1},"refold_pos":{"type":"boolean","default":false,"description":"This keyword applies only in the case of molecular dynamics or damped dynamics. If true the ions are refolded at each step into the supercell."},"upscale":{"type":"number","description":"Max reduction factor for conv_thr during structural optimization conv_thr is automatically reduced when the relaxation approaches convergence so that forces are still accurate, but conv_thr will not be reduced to less that conv_thr / upscale.","default":100},"bfgs_ndim":{"type":"integer","default":1,"description":"Number of old forces and displacements vectors used in the PULAY mixing of the residual vectors obtained on the basis of the inverse hessian matrix given by the BFGS algorithm."},"trust_radius_max":{"type":"number","description":"Maximum ionic displacement in the structural relaxation. (bfgs only)","default":0.8},"trust_radius_min":{"type":"number","description":"Minimum ionic displacement in the structural relaxation BFGS is reset when trust_radius < trust_radius_min. (bfgs only)","default":0.001},"trust_radius_ini":{"type":"number","description":"Initial ionic displacement in the structural relaxation. (bfgs only)","default":0.5},"w_1":{"type":"number","default":0.01},"w_2":{"type":"number","description":"Parameters used in line search based on the Wolfe conditions. (bfgs only)","default":0.5},"fire_alpha_init":{"type":"number","description":"Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3","default":0.2},"fire_falpha":{"type":"number","description":"Scaling of the alpha mixing parameter for steps with P > 0;","default":0.99},"fire_nmin":{"type":"integer","default":5,"description":"Minimum number of steps with P > 0 before increase of dt"},"fire_f_inc":{"type":"number","description":"Factor for increasing dt","default":1.1},"fire_f_dec":{"type":"number","description":"Factor for decreasing dt","default":0.5},"fire_dtmax":{"type":"number","description":"Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt","default":10}}},{"type":"null"}]},"&CELL":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"cell schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","sd","damp-pr","damp-w","bfgs"],"default":"bfgs","description":"CASE ( calculation == 'vc-relax' )"}}},{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","pr","w"],"description":"CASE ( calculation == 'vc-md' )"}}}],"properties":{"press":{"type":"number","description":"Target pressure [KBar] in a variable-cell md or relaxation run.","default":0},"wmass":{"type":"number","description":"Fictitious cell mass [amu] for variable-cell simulations (both 'vc-md' and 'vc-relax'). Default: 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD"},"cell_factor":{"type":"number","description":"Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation. Default: 2.0 for variable-cell calculations, 1.0 otherwise"},"press_conv_thr":{"type":"number","default":0.5,"description":"Convergence threshold on the pressure for variable cell relaxation ('vc-relax' : note that the other convergence thresholds for ionic relaxation apply as well)."},"cell_dofree":{"type":"string","enum":["all","ibrav","a","b","c","fixa","fixb","fixc","x","y","xy","xz","xyz","shape","volume","2Dxy","2Dshape","epitaxial_ab","epitaxial_ac","epitaxial_bc"],"default":"all","description":"Select which of the cell parameters should be moved"}}},{"type":"null"}]},"ATOMIC_SPECIES":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic species schema","type":"object","additionalProperties":false,"properties":{"values":{"type":"array","items":{"type":"object","additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"Mass_X":{"type":"number","description":"mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"},"PseudoPot_X":{"type":"string","description":"PseudoPot_X"}}}}}},"ATOMIC_POSITIONS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic positions schema","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1493","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom","crystal","crystal_sg"],"default":"alat"},"values":{"type":"array","items":{"type":"object","required":["x","y","z"],"additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom as specified in ATOMIC_SPECIES"},"x":{"type":"number","description":"atomic positions"},"y":{"type":"number","description":"atomic positions"},"z":{"type":"number","description":"atomic positions"},"if_pos(1)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(2)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(3)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1}}}}}},"K_POINTS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"k points schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["tpiba","automatic","crystal","gamma","tpiba_b","crystal_b","tpiba_c","crystal_c"]},"values":{"oneOf":[{"type":"array","description":"K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c","items":{"type":"object","additionalProperties":false,"properties":{"nks":{"type":"integer","description":"Number of supplied special k-points."},"xk_x":{"type":"number"},"xk_y":{"type":"number"},"xk_z":{"type":"number"},"wk":{"type":"number"}}}},{"type":"object","description":"K_POINTS automatic","additionalProperties":false,"properties":{"nk1":{"type":"integer","description":"Number of supplied special k-points."},"nk2":{"type":"integer","description":"Number of supplied special k-points."},"nk3":{"type":"integer","description":"Number of supplied special k-points."},"sk1":{"type":"integer","description":"Number of supplied special k-points."},"sk2":{"type":"integer","description":"Number of supplied special k-points."},"sk3":{"type":"integer","description":"Number of supplied special k-points."}}},{"type":"null","description":"K_POINTS gamma"}]}}},"CELL_PARAMETERS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"cell parameters schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom"],"description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"values":{"type":"object","additionalProperties":false,"properties":{"v1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"v2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"v3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}}}},"HUBBARD":{"$schema":"http://json-schema.org/draft-07/schema#","title":"hubbard schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["atomic","ortho-atomic","norm-atomic","wf","pseudo"]},"values":{"oneOf":[{"description":"IF DFT+U","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1764","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1784","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}}]}},{"description":"IF DFT+U+J","type":"array","items":{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1817","additionalProperties":false,"properties":{"paramType":{"type":"string","enum":["U","J","B","E2","E3"],"description":"character describing the type of Hubbard parameter allowed values: U, J and either B (for d-orbitals) or E2 and E3 (for f-orbitals)"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"paramValue":{"type":"number","description":"value of the J0 parameter (in eV)"}}}},{"description":"IF DFT+U+V","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1847","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1865","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1884","additionalProperties":false,"properties":{"V":{"type":"string","enum":["V"],"description":"string constant \"V\"; indicates the specs for the V parameter will be given"},"label(I)":{"type":"string","description":"label of the atom I (as defined in ATOMIC_SPECIES)"},"manifold(I)":{"type":"string","description":"specs of the manifold for atom I (e.g., 3d, 2p...)"},"label(J)":{"type":"string","description":"label of the atom J (as defined in ATOMIC_SPECIES)"},"manifold(J)":{"type":"string","description":"specs of the manifold for atom J (e.g., 3d, 2p...)"},"I":{"type":"integer","description":"index of the atom I"},"J":{"type":"integer","description":"index of the atom J"},"v_val(I,J)":{"type":"number","description":"value of the V parameter for the atom pair I,J (in eV)"}}}]}}]}}}}},{"$id":"core/abstract/2d-data","$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","required":["xDataArray","yDataSeries"],"properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"core/abstract/2d-plot","$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","required":["label"],"properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}}},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","required":["label"],"properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}}},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"core/abstract/3d-grid","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional grid schema","type":"object","required":["dimensions","shifts"],"properties":{"dimensions":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"shifts":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},{"$id":"core/abstract/3d-tensor","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional tensor schema","type":"array","minItems":3,"maxItems":3,"items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}},{"$id":"core/abstract/3d-vector-basis","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","required":["a","b","c"],"properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},{"$id":"core/abstract/point","$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},{"$id":"core/abstract/vector","$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},{"$id":"core/primitive/1d-data-series","$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}},{"$id":"core/primitive/3d-lattice","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","required":["a","b","c","alpha","beta","gamma"],"properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},{"$id":"core/primitive/array-of-3-booleans","$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"boolean"}},{"$id":"core/primitive/array-of-3-numbers","$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},{"$id":"core/primitive/array-of-ids","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},{"$id":"core/primitive/array-of-strings","$schema":"http://json-schema.org/draft-07/schema#","title":"array of strings","description":"array of strings, e.g. metadata tags","type":"array","items":{"type":"string","uniqueItems":true}},{"$id":"core/primitive/axis","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","required":["label"],"properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}}},{"$id":"core/primitive/group-info","$schema":"http://json-schema.org/draft-07/schema#","title":"Group info schema for nodes in a graph","type":"object","properties":{"groupName":{"description":"Human-readable name of group of nodes","type":"string"},"groupId":{"description":"Unique identifier of the group a node belongs to","type":"string"}}},{"$id":"core/primitive/integer-one-or-zero","$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},{"$id":"core/primitive/linked-list/base-node","$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}},{"$id":"core/primitive/linked-list/named-node","$schema":"http://json-schema.org/draft-07/schema#","title":"Named node schema","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"},"name":{"description":"entity name","type":"string"}}},{"$id":"core/primitive/linked-list/named-node-in-group","$schema":"http://json-schema.org/draft-07/schema#","title":"Named node in group schema","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"},"name":{"description":"entity name","type":"string"},"groupName":{"description":"Human-readable name of group of nodes","type":"string"},"groupId":{"description":"Unique identifier of the group a node belongs to","type":"string"}}},{"$id":"core/primitive/linked-list/node-with-type","$schema":"http://json-schema.org/draft-07/schema#","title":"Typed node schema","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"type":{"type":"string"},"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}},{"$id":"core/primitive/linked-list","$schema":"http://json-schema.org/draft-07/schema#","title":"linked list schema","type":"array","items":{"type":"object","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named node schema","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"},"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named node in group schema","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"},"name":{"description":"entity name","type":"string"},"groupName":{"description":"Human-readable name of group of nodes","type":"string"},"groupId":{"description":"Unique identifier of the group a node belongs to","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Typed node schema","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"type":{"type":"string"},"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}],"uniqueItems":true}},{"$id":"core/primitive/scalar","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","required":["value"],"properties":{"value":{"type":"number"}}},{"$id":"core/primitive/slugified-entry","$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","required":["name","slug"],"properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}}},{"$id":"core/primitive/slugified-entry-or-slug","$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},{"$id":"core/primitive/string","$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","required":["value"],"properties":{"value":{"type":"string"}}},{"$id":"core/reference/exabyte","$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$id":"core/reference/experiment/condition","$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","required":["name"],"properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}}},{"$id":"core/reference/experiment/location","$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","required":["latitude","longitude"],"properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}}},{"$id":"core/reference/experiment","$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","required":["conditions","authors","title","method","timestamp"],"properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","required":["name"],"properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}}}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","required":["latitude","longitude"],"properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}}},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}}}}},{"$id":"core/reference/literature/name","$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}},{"$id":"core/reference/literature/pages","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},{"$id":"core/reference/literature","$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},{"$id":"core/reference/modeling/exabyte","$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by exabyte calculation","type":"object","required":["title","_id","owner"],"properties":{"type":{"enum":["exabyte"]},"title":{"description":"Human-readable title of the job","type":"string","maxLength":300},"_id":{"description":"job identifier","type":"string"},"owner":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}}}},{"$id":"core/reference/modeling","$schema":"http://json-schema.org/draft-07/schema#","title":"info for property obtained by modeling, only supports exabyte-originated data atm, but easily extendable","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by exabyte calculation","type":"object","properties":{"type":{"enum":["exabyte"]},"title":{"description":"Human-readable title of the job","type":"string","maxLength":300},"_id":{"description":"job identifier","type":"string"},"owner":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}}},"required":["title","_id","owner"]}]},{"$id":"core/reference","$schema":"http://json-schema.org/draft-07/schema#","title":"reference schema (using `anyOf` instead of `oneOf` below b/c current reference schemas overlap)","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for property obtained by modeling, only supports exabyte-originated data atm, but easily extendable","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by exabyte calculation","type":"object","properties":{"type":{"enum":["exabyte"]},"title":{"description":"Human-readable title of the job","type":"string","maxLength":300},"_id":{"description":"job identifier","type":"string"},"owner":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}}},"required":["title","_id","owner"]}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","required":["name"],"properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}}}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","required":["latitude","longitude"],"properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}}},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}}}},"required":["conditions","authors","title","method","timestamp"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}}]},{"$id":"core/reusable/atomic-data/per-orbital","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital","description":"Atomic properties per orbital e.g., Hubbard U parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"}}},{"$id":"core/reusable/atomic-data/per-orbital-pair","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair","description":"Atomic properties per orbital pair e.g., Hubbard V parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."}}},{"$id":"core/reusable/atomic-data/value-number","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data numeric properties","description":"Numeric value specific to atomic data","type":"object","properties":{"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}},{"$id":"core/reusable/atomic-data/value-string","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data string properties","description":"String value specific to atomic data","type":"object","properties":{"value":{"type":"string","description":"String value specific to atomic data"}}},{"$id":"core/reusable/atomic-data-per-orbital-numeric","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}},{"$id":"core/reusable/atomic-data-per-orbital-pair-numeric","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."},"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}},{"$id":"core/reusable/atomic-orbital","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}},{"$id":"core/reusable/atomic-scalars","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic scalars vectors schema","type":"array","description":"array of objects containing integer id each","items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","required":["value"],"properties":{"value":{"type":"number"}}},"id":{"description":"integer id of this entry","type":"integer"}}}},{"$id":"core/reusable/atomic-strings","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic strings vectors schema","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"value":{"type":"string"},"id":{"description":"integer id of this entry","type":"integer"}}}},{"$id":"core/reusable/atomic-vectors","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","description":"array of objects containing integer id each","items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"id":{"description":"integer id of this entry","type":"integer"}}}},{"$id":"core/reusable/band-gap","$schema":"http://json-schema.org/draft-07/schema#","title":"band gap schema","type":"object","required":["type","value"],"properties":{"kpointConduction":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"kpointValence":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"eigenvalueConduction":{"description":"eigenvalue at k-point in conduction band","type":"number"},"eigenvalueValence":{"description":"eigenvalue at k-point in valence band","type":"number"},"spin":{"type":"number"},"type":{"type":"string","enum":["direct","indirect"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},"value":{"type":"number"}}},{"$id":"core/reusable/categories","$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"core/reusable/category-path","$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},{"$id":"core/reusable/dielectric-tensor-component","$schema":"http://json-schema.org/draft-07/schema#","title":"Dielectric Tensor","type":"object","required":["part","frequencies","components"],"description":"Schema for a function of frequency yielding a nx3 matrix","properties":{"part":{"description":"Real or imaginary part of the dielectric tensor component","type":"string","enum":["real","imaginary"]},"spin":{"type":"number"},"frequencies":{"description":"Frequencies","type":"array","items":{"type":"number"}},"components":{"description":"Matrix with 3 columns, e.g. x, y, z","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}}},{"$id":"core/reusable/energy","$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","required":["name","units","value"],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"core/reusable/file-metadata","$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}},{"$id":"core/reusable/frequency-function-matrix","$schema":"http://json-schema.org/draft-07/schema#","title":"","description":"Schema for a function of frequency yielding a nx3 matrix","type":"object","properties":{"frequencies":{"description":"Frequencies","type":"array","items":{"type":"number"}},"components":{"description":"Matrix with 3 columns, e.g. x, y, z","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}}},{"$id":"core/reusable/object-storage-container-data","$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},{"$id":"definitions/units","length":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"energy":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},"surface_energy":{"enum":["eV/A^2"]},"force":{"enum":["eV/bohr","eV/angstrom","rydberg/a.u.","newton","kg*m/s^2","eV/a.u."]},"volume":{"enum":["cm^3","angstrom^3"]},"numberDensity":{"enum":["1/angstrom^3"]},"density":{"enum":["g/cm^3"]},"frequency":{"enum":["cm-1","THz","meV"]},"pressure":{"enum":["kbar","pa"]},"phononDOS":{"enum":["states/cm-1","states/THz","states/meV"]},"electronicDOS":{"enum":["states/unitcell"]},"magnetic":{"enum":["uB"]},"chargeDensity":{"enum":["e/A"]},"spectralIntensity":{"enum":["(debye/angstrom)^2","km/mol","m/mol","a.u."]}},{"$id":"element","$schema":"http://json-schema.org/draft-07/schema#","title":"element schema","type":"object","properties":{"symbol":{"description":"Element symbol.","type":"string"},"properties":{"type":"array","description":"list of elemental properties","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic radius","description":"atomic radius","type":"object","required":["value"],"properties":{"name":{"enum":["atomic_radius"]},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"electronegativity","description":"electronegativity for the element (Pauling scale)","type":"object","required":["value"],"properties":{"name":{"enum":["electronegativity"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"ionization potential","description":"ionization potential for the element","type":"object","required":["value"],"properties":{"name":{"enum":["ionization_potential"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},"value":{"type":"number"}}}]}}}},{"$id":"in-memory-entity/base","$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}},{"$id":"in-memory-entity/defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"Defaultable in-memory entity schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"in-memory-entity/has-consistency-check-has-metadata-named-defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"has consistency check has metadata named defaultable in-memory entity schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}}}},{"$id":"in-memory-entity/named","$schema":"http://json-schema.org/draft-07/schema#","title":"Named in-memory entity schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"}}},{"$id":"in-memory-entity/named-defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"in-memory-entity/named-defaultable-has-metadata","$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},{"$id":"in-memory-entity/named-defaultable-runtime-items","$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},{"$id":"job/base","$schema":"http://json-schema.org/draft-07/schema#","title":"job base schema","type":"object","required":["status","compute","_project"],"properties":{"rmsId":{"description":"Identity used to track jobs originated from command-line","type":"string"},"status":{"description":"job status","enum":["pre-submission","queued","submitted","active","finished","terminate-queued","terminated","error","deleted","timeout"]},"startTime":{"description":"Approximate start time of the job. e.g. within 10 min","type":"string"},"workDir":{"description":"The path to the working directory of this job, when the job originates from command-line","type":"string"},"compute":{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","required":["queue","nodes","ppn","timeLimit"],"properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","default":{},"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}}},"_project":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},"_material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},"parent":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},"runtimeContext":{"description":"Context variables that the job will have access to at runtime","type":"object"},"scopeTrack":{"description":"history of the workflow scope on each update","type":"array","items":{"type":"object","properties":{"repetition":{"type":"number"},"scope":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow scope schema","type":"object","required":["global","local"],"properties":{"global":{"type":"object","additionalProperties":true},"local":{"type":"object","additionalProperties":true}}}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},{"$id":"job/compute","$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","required":["queue","nodes","ppn","timeLimit"],"properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","default":{},"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}}},{"$id":"job","$schema":"http://json-schema.org/draft-07/schema#","title":"job schema","type":"object","required":["_project","compute","status","workflow"],"properties":{"workflow":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow schema","type":"object","required":["units","subworkflows"],"properties":{"subworkflows":{"description":"Array of subworkflows. Subworkflow can be an instance of workflow to allow for nesting","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Subworkflow","type":"object","required":["application","model","name","units"],"properties":{"units":{"description":"Contains the Units of the subworkflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]}},"model":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","required":["type","subtype","method"],"additionalProperties":true,"properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}}}},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"isDraft":{"description":"Defines whether to store the results/properties extracted in this unit to properties collection","type":"boolean","default":false},"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","default":{},"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}}}},"units":{"description":"Contains the Units of the Workflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","required":["flowchartId","input","type","workflowId"],"additionalProperties":true,"properties":{"type":{"enum":["map"],"description":"type of the unit","type":"string"},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","required":["target"],"properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","required":["type","flowchartId"],"additionalProperties":true,"properties":{"type":{"enum":["subworkflow"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]}},"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"rmsId":{"description":"Identity used to track jobs originated from command-line","type":"string"},"status":{"description":"job status","enum":["pre-submission","queued","submitted","active","finished","terminate-queued","terminated","error","deleted","timeout"]},"startTime":{"description":"Approximate start time of the job. e.g. within 10 min","type":"string"},"workDir":{"description":"The path to the working directory of this job, when the job originates from command-line","type":"string"},"compute":{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","required":["queue","nodes","ppn","timeLimit"],"properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","default":{},"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}}},"_project":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},"_material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},"parent":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},"runtimeContext":{"description":"Context variables that the job will have access to at runtime","type":"object"},"scopeTrack":{"description":"history of the workflow scope on each update","type":"array","items":{"type":"object","properties":{"repetition":{"type":"number"},"scope":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow scope schema","type":"object","required":["global","local"],"properties":{"global":{"type":"object","additionalProperties":true},"local":{"type":"object","additionalProperties":true}}}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},{"$id":"material/consistency-check","$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}},{"$id":"material/conventional","$schema":"http://json-schema.org/draft-07/schema#","title":"material conventional schema","type":"object","properties":{"conventional":{"type":"object"}}},{"$id":"material","$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},{"$id":"method/categorized-method","$schema":"http://json-schema.org/draft-07/schema#","title":"categorized method","type":"object","required":["units"],"properties":{"units":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"method/method-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"MethodParameters","oneOf":[{"type":"object","properties":{"basisSlug":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]}}},{"type":"object","properties":{"basisSlug":{"enum":["3-21G","6-31G","6-311G"]}}},{"type":"object","properties":{"basisSlug":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}}}]},{"$id":"method/unit-method","$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"method","$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}},{"$id":"methods-category/mathematical/diff/enum-options","finiteDifference":{"enum":["fd"]}},{"$id":"methods-category/mathematical/diff/fd","$schema":"http://json-schema.org/draft-07/schema#","title":"Finite difference method category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["fd"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/diff","$schema":"http://json-schema.org/draft-07/schema#","title":"Numerical differentiation category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/discr/enum-options","meshing":{"enum":["mesh"]}},{"$id":"methods-category/mathematical/discr/mesh/enum-options","hybridMesh":{"enum":["hybrid"]},"unstructuredMesh":{"enum":["nstruct"]},"structuredMesh":{"enum":["struct"]}},{"$id":"methods-category/mathematical/discr/mesh/hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid meshing category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["hybrid"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["mesh"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["discr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/discr/mesh/nstruct","$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category nstruct schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["nstruct"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["mesh"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["discr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/discr/mesh/struct/cartesian","$schema":"http://json-schema.org/draft-07/schema#","title":"Cartesian grid schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["cartesian"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["struct"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["mesh"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["discr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/discr/mesh/struct/enum-options","cartesian":{"enum":["cartesian"]}},{"$id":"methods-category/mathematical/discr/mesh/struct","$schema":"http://json-schema.org/draft-07/schema#","title":"Structured meshing category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["struct"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["mesh"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["discr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/discr/mesh","$schema":"http://json-schema.org/draft-07/schema#","title":"Meshing method category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["mesh"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["discr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/discr","$schema":"http://json-schema.org/draft-07/schema#","title":"Discretization category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["discr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/enum-options","differentiation":{"enum":["diff"]},"discretization":{"enum":["discr"]},"functionApproximation":{"enum":["fapprx"]},"integration":{"enum":["intgr"]},"linearAlgebra":{"enum":["linalg"]},"optimization":{"enum":["opt"]},"regressionTypes":{"enum":["linear","kernel_ridge"]},"regressionSubtypes":{"enum":["least_squares","ridge"]}},{"$id":"methods-category/mathematical/fapprx/basisexp","$schema":"http://json-schema.org/draft-07/schema#","title":"Basis expansion category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["basisExp"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["fapprx"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/fapprx/enum-options","basisExpansion":{"enum":["basisExp"]},"interpolation":{"enum":["ipol"]}},{"$id":"methods-category/mathematical/fapprx/ipol/enum-options","linear":{"enum":["lin"]},"polynomial":{"enum":["poly"]},"spline":{"enum":["spline"]}},{"$id":"methods-category/mathematical/fapprx/ipol/lin","$schema":"http://json-schema.org/draft-07/schema#","title":"Linear interpolation category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["lin"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["ipol"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["fapprx"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/fapprx/ipol/poly","$schema":"http://json-schema.org/draft-07/schema#","title":"Polynomial interpolation category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["poly"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["ipol"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["fapprx"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/fapprx/ipol/spline","$schema":"http://json-schema.org/draft-07/schema#","title":"Spline interpolation category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["spline"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["ipol"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["fapprx"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/fapprx/ipol","$schema":"http://json-schema.org/draft-07/schema#","title":"Interpolation category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["ipol"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["fapprx"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/fapprx","$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category fapprx schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["fapprx"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/analytic/enum-options","volume":{"enum":["volume"]},"volumeSubtypes":{"enum":["sphere","cube","rect-prism","tri-prism","cylinder","cone","tetrahedron","sq-pyr"]}},{"$id":"methods-category/mathematical/intgr/analytic/volume","$schema":"http://json-schema.org/draft-07/schema#","title":"Analytic volume integral category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["volume"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["sphere","cube","rect-prism","tri-prism","cylinder","cone","tetrahedron","sq-pyr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["analytic"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/analytic","$schema":"http://json-schema.org/draft-07/schema#","title":"Analytic integral category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["analytic"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/diffeq/enum-options","firstOrder":{"enum":["order1"]},"secondOrder":{"enum":["order2"]}},{"$id":"methods-category/mathematical/intgr/diffeq/order1","$schema":"http://json-schema.org/draft-07/schema#","description":"Categories for the numerical integration of differential equations","type":"object","title":"Order1 schema","properties":{"tier3":{"enum":["order1"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diffeq"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/diffeq/order2","$schema":"http://json-schema.org/draft-07/schema#","description":"Categories for the numerical integration of differential equations","type":"object","title":"Order2 schema","properties":{"tier3":{"enum":["order2"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diffeq"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/diffeq","$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical integration of differential equations schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["diffeq"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/enum-options","analytic":{"enum":["analytic"]},"differentialEquation":{"enum":["diffeq"]},"numericalQuadrature":{"enum":["numquad"]},"transformation":{"enum":["transf"]}},{"$id":"methods-category/mathematical/intgr/numquad/enum-options","gaussQuadrature":{"enum":["gauss"]},"newtonCotes":{"enum":["newcot"]}},{"$id":"methods-category/mathematical/intgr/numquad/gauss","$schema":"http://json-schema.org/draft-07/schema#","title":"Gaussian quadrature rules schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["gauss"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["numquad"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/numquad/newcot","$schema":"http://json-schema.org/draft-07/schema#","title":"Newton-Cotes quadrature rules schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["newcot"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["numquad"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/numquad","$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical quadrature schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["numquad"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/transf/enum-options","fourierTransformation":{"enum":["fourier"]}},{"$id":"methods-category/mathematical/intgr/transf/fourier","$schema":"http://json-schema.org/draft-07/schema#","description":"Fourier transform methods","title":"Fourier transform methods schema","type":"object","properties":{"type":{"enum":["fourier"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["transf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/transf","$schema":"http://json-schema.org/draft-07/schema#","description":"Integral transform methods","title":"Integral transform methods schema","type":"object","properties":{"tier2":{"enum":["transf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr","$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/linalg/dcomp","$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix decomposition methods schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["dcomp"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["linalg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/linalg/diag/davidson","$schema":"http://json-schema.org/draft-07/schema#","title":"Davidson diagonalization method schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["davidson"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diag"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["linalg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/linalg/diag/enum-options","davidson":{"enum":["davidson"]}},{"$id":"methods-category/mathematical/linalg/diag","$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix diagonalization methods schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["diag"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["linalg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/linalg/enum-options","decomposition":{"enum":["dcomp"]},"diagonalization":{"enum":["diag"]},"linearTransformation":{"enum":["lintra"]},"matrixFunction":{"enum":["matf"]}},{"$id":"methods-category/mathematical/linalg/lintra","$schema":"http://json-schema.org/draft-07/schema#","title":"Linear transformation methods schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["lintra"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["linalg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/linalg/matf","$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix function methods schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["matf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["linalg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/linalg","$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["linalg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/diff/bracket","$schema":"http://json-schema.org/draft-07/schema#","title":"Bracket algorithms for the optimization of differentiable functions schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["bracket"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/diff/enum-options","bracketing":{"enum":["bracket"]},"localDescent":{"enum":["local"]},"firstOrder":{"enum":["order1"]},"secondOrder":{"enum":["order2"]},"nOrder":{"enum":["ordern"]}},{"$id":"methods-category/mathematical/opt/diff/local","$schema":"http://json-schema.org/draft-07/schema#","title":"Local descent methods for the optimization of differentiable functions schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["local"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/diff/order1","$schema":"http://json-schema.org/draft-07/schema#","title":"First order algorithms for the optimization of differentiable functions schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["order1"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/diff/order2","$schema":"http://json-schema.org/draft-07/schema#","title":"Second order algorithms for the optimization of differentiable functions schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["order2"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/diff/ordern/cg","$schema":"http://json-schema.org/draft-07/schema#","title":"Conjugate gradient method schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["cg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["ordern"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/diff/ordern/enum-options","conjugateGradient":{"enum":["cg"]}},{"$id":"methods-category/mathematical/opt/diff/ordern","$schema":"http://json-schema.org/draft-07/schema#","title":"Mixed order and higher order algorithms for the optimization of differentiable functions schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["ordern"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/diff","$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/enum-options","differentiable":{"enum":["diff"]},"nonDifferentiable":{"enum":["ndiff"]},"rootFinding":{"enum":["root"]}},{"$id":"methods-category/mathematical/opt/ndiff/direct","$schema":"http://json-schema.org/draft-07/schema#","title":"Direct algorithms for the optimization of non-differentiable functions category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["direct"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["ndiff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/ndiff/enum-options","direct":{"enum":["direct"]},"population":{"enum":["pop"]},"stochastic":{"enum":["stoch"]}},{"$id":"methods-category/mathematical/opt/ndiff/pop","$schema":"http://json-schema.org/draft-07/schema#","title":"Population algorithms for the optmization of non-differentiable functions category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["pop"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["ndiff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/ndiff/stoch","$schema":"http://json-schema.org/draft-07/schema#","title":"Stochastic algorithms for the optmization of non-differentiable functions category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["stoch"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["ndiff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/ndiff","$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for non-differentiable functions category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["ndiff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/root/bracket","$schema":"http://json-schema.org/draft-07/schema#","title":"Bracketing method for finding roots category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["bracket"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["root"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/root/enum-options","iterative":{"enum":["iterative"]},"bracketing":{"enum":["bracket"]}},{"$id":"methods-category/mathematical/opt/root/iter","$schema":"http://json-schema.org/draft-07/schema#","title":"Iterative method for root finding category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["iterative"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["root"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/root","$schema":"http://json-schema.org/draft-07/schema#","title":"Root finding category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["root"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt","$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/regression","$schema":"http://json-schema.org/draft-07/schema#","title":"linear methods category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["linear","kernel_ridge"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["least_squares","ridge"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/enum-options","quantumMechanical":{"enum":["qm"]}},{"$id":"methods-category/physical/qm/enum-options","wavefunction":{"enum":["wf"]}},{"$id":"methods-category/physical/qm/wf/ao/dunning","$schema":"http://json-schema.org/draft-07/schema#","title":"Dunning correlation-consistent basis set category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["dunning"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ao"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf/ao/other","$schema":"http://json-schema.org/draft-07/schema#","title":"Other (neither Pople nor Dunning) basis set category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["other"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ao"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf/ao/pople","$schema":"http://json-schema.org/draft-07/schema#","title":"Pople basis set category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["pople"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ao"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf/ao","$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["ao"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["pople","dunning","other"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf/enum-options","planewave":{"enum":["pw"]},"atomicOrbital":{"enum":["ao"]},"wavelet":{"enum":["wvl"]},"smearing":{"enum":["smearing"]},"tetrahedron":{"enum":["tetrahedron"]},"pseudization":{"enum":["psp"]},"pseudoSubtypes":{"enum":["us","nc","nc-fr","paw","coulomb"]},"smearingSubtypes":{"enum":["gaussian","marzari-vanderbilt","methfessel-paxton","fermi-dirac"]},"tetrahedronSubtypes":{"enum":["linear","optimized","bloechl"]},"aoTypes":{"enum":["pople","dunning","other"]}},{"$id":"methods-category/physical/qm/wf/psp","$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["psp"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["us","nc","nc-fr","paw","coulomb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf/pw","$schema":"http://json-schema.org/draft-07/schema#","title":"Plane wave catgeory schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["pw"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf/smearing","$schema":"http://json-schema.org/draft-07/schema#","title":"Smearing methods category schema","description":"Approximating Heaviside step function with smooth function","type":"object","properties":{"type":{"enum":["smearing"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["gaussian","marzari-vanderbilt","methfessel-paxton","fermi-dirac"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf/tetrahedron","$schema":"http://json-schema.org/draft-07/schema#","title":"Tetrahedron method for Brillouin zone integration category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["tetrahedron"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["linear","optimized","bloechl"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf","$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm","$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-directory/legacy/localorbital","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method localorbital","type":"object","required":["type","subtype"],"properties":{"type":{"enum":["localorbital"],"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"enum":["pople"],"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}},{"$id":"methods-directory/legacy/pseudopotential","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method pseudopotential","type":"object","required":["type","subtype"],"properties":{"type":{"enum":["pseudopotential"],"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"enum":["paw","nc","us","any"],"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}},{"$id":"methods-directory/legacy/regression","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method regression","type":"object","required":["data","precision","subtype","type"],"properties":{"type":{"enum":["linear","kernel_ridge"],"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"enum":["least_squares","ridge"],"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision","type":"object","description":"Object showing the actual possible precision based on theory and implementation","properties":{"perProperty":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","required":["trainingError"],"properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}}}}}},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression data","type":"object","description":"additional data specific to method, eg. array of pseudopotentials","properties":{"perProperty":{"type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}},"required":["intercept","perFeature"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}},"required":["xFit","dualCoefficients","perFeature"]}]}},"dataSet":{"$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","required":["exabyteIds"],"properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}}}}}}},{"$id":"methods-directory/legacy/unknown","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method unknown","type":"object","required":["type","subtype"],"properties":{"type":{"enum":["unknown"],"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"enum":["unknown"],"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}},{"$id":"methods-directory/mathematical/cg","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit method conjugate gradient","description":"conjugate gradient method schema","type":"object","required":["categories"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Conjugate gradient method schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["cg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["ordern"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/mathematical/davidson","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit method davidson schema","description":"Davidson diagonalization method","type":"object","required":["categories"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Davidson diagonalization method schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["davidson"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diag"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["linalg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/mathematical/regression/data","$schema":"http://json-schema.org/draft-07/schema#","title":"regression data","type":"object","properties":{"perProperty":{"type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}},"required":["intercept","perFeature"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}},"required":["xFit","dualCoefficients","perFeature"]}]}},"dataSet":{"$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","required":["exabyteIds"],"properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}}}}},{"$id":"methods-directory/mathematical/regression/dataset","$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","required":["exabyteIds"],"properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}}},{"$id":"methods-directory/mathematical/regression/kernel-ridge/data-per-property","$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","required":["xFit","dualCoefficients","perFeature"],"properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}}},{"$id":"methods-directory/mathematical/regression/linear/data-per-property","$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","required":["intercept","perFeature"],"properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}}},{"$id":"methods-directory/mathematical/regression/per-feature-item","$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}},{"$id":"methods-directory/mathematical/regression/precision","$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision","type":"object","properties":{"perProperty":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","required":["trainingError"],"properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}}}}}},{"$id":"methods-directory/mathematical/regression/precision-per-property","$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","required":["trainingError"],"properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}}},{"$id":"methods-directory/mathematical/regression","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method regression","type":"object","required":["categories","precision","data"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear methods category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["linear","kernel_ridge"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["least_squares","ridge"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"precision":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision","type":"object","description":"Object showing the actual possible precision based on theory and implementation","properties":{"perProperty":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","required":["trainingError"],"properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}}}}}},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression data","type":"object","properties":{"perProperty":{"type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}},"required":["intercept","perFeature"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}},"required":["xFit","dualCoefficients","perFeature"]}]}},"dataSet":{"$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","required":["exabyteIds"],"properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}}}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/physical/ao/dunning","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method ao dunning","description":"Dunning correlation-consistent basis set unit method","type":"object","required":["categories"],"definitions":{"ao-basis-dunning":{"type":"object","properties":{"basisSlug":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]}}}},"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dunning correlation-consistent basis set category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["dunning"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ao"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Instructive parameters defining the method","properties":{"basisSlug":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]}}},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/physical/ao/enum-options","popleAoBasis":{"enum":["3-21G","6-31G","6-311G"]},"dunningAoBasis":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]},"otherAoBasis":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}},{"$id":"methods-directory/physical/ao/other","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method ao other","description":"Other (neither Pople nor Dunning) basis set unit method","type":"object","required":["categories"],"definitions":{"ao-basis-other":{"type":"object","properties":{"basisSlug":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}}}},"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Other (neither Pople nor Dunning) basis set category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["other"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ao"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Instructive parameters defining the method","properties":{"basisSlug":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}}},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/physical/ao/pople","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method ao pople","description":"Pople basis set unit method","type":"object","required":["categories"],"definitions":{"ao-basis-pople":{"type":"object","properties":{"basisSlug":{"enum":["3-21G","6-31G","6-311G"]}}}},"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Pople basis set category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["pople"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ao"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Instructive parameters defining the method","properties":{"basisSlug":{"enum":["3-21G","6-31G","6-311G"]}}},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/physical/psp/file","$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential file","type":"object","properties":{"slug":{"enum":["pseudopotential"]},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"File data item","type":"object","required":["element","type","exchangeCorrelation","source","path","apps"],"properties":{"element":{"type":"string","description":"chemical element"},"hash":{"type":"string","description":"MD5 hash of the pseudopotential file"},"type":{"enum":["us","nc","nc-fr","paw","coulomb"]},"source":{"type":"string","description":"explains where this came from"},"version":{"type":"string","description":"explains the version of where this came from"},"exchangeCorrelation":{"type":"object","properties":{"approximation":{"description":"DFT approximation","type":"string"},"functional":{"description":"Exchange correlation functional","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},"valenceConfiguration":{"type":"array","description":"contains pseudo orbital information, including orbital names and occupations","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}}},"path":{"type":"string","description":"location of the pseudopotential file on filesystem"},"apps":{"type":"array","description":"The names of the simulation engines that can use this pseudopotential, e.g. espresso","items":{"type":"string"}},"filename":{"type":"string","description":"filename of pseudopotential file on filesystem"},"name":{"type":"string","description":"name of the data category","enum":["pseudopotential"]}}},"source":{"type":"object","description":"TODO: remove in the future","properties":{"info":{"type":"object"},"type":{"type":"string"}}}}},{"$id":"methods-directory/physical/psp/file-data-item","$schema":"http://json-schema.org/draft-07/schema#","title":"File data item","type":"object","required":["element","type","exchangeCorrelation","source","path","apps"],"properties":{"element":{"type":"string","description":"chemical element"},"hash":{"type":"string","description":"MD5 hash of the pseudopotential file"},"type":{"enum":["us","nc","nc-fr","paw","coulomb"]},"source":{"type":"string","description":"explains where this came from"},"version":{"type":"string","description":"explains the version of where this came from"},"exchangeCorrelation":{"type":"object","properties":{"approximation":{"description":"DFT approximation","type":"string"},"functional":{"description":"Exchange correlation functional","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},"valenceConfiguration":{"type":"array","description":"contains pseudo orbital information, including orbital names and occupations","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}}},"path":{"type":"string","description":"location of the pseudopotential file on filesystem"},"apps":{"type":"array","description":"The names of the simulation engines that can use this pseudopotential, e.g. espresso","items":{"type":"string"}},"filename":{"type":"string","description":"filename of pseudopotential file on filesystem"},"name":{"type":"string","description":"name of the data category","enum":["pseudopotential"]}}},{"$id":"methods-directory/physical/psp","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method pseudopotential","description":"Core-valence separation by means of pseudopotentials (effective potential)","type":"object","required":["categories"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["psp"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["us","nc","nc-fr","paw","coulomb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"data":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential file","type":"object","properties":{"slug":{"enum":["pseudopotential"]},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"File data item","type":"object","required":["element","type","exchangeCorrelation","source","path","apps"],"properties":{"element":{"type":"string","description":"chemical element"},"hash":{"type":"string","description":"MD5 hash of the pseudopotential file"},"type":{"enum":["us","nc","nc-fr","paw","coulomb"]},"source":{"type":"string","description":"explains where this came from"},"version":{"type":"string","description":"explains the version of where this came from"},"exchangeCorrelation":{"type":"object","properties":{"approximation":{"description":"DFT approximation","type":"string"},"functional":{"description":"Exchange correlation functional","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},"valenceConfiguration":{"type":"array","description":"contains pseudo orbital information, including orbital names and occupations","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}}},"path":{"type":"string","description":"location of the pseudopotential file on filesystem"},"apps":{"type":"array","description":"The names of the simulation engines that can use this pseudopotential, e.g. espresso","items":{"type":"string"}},"filename":{"type":"string","description":"filename of pseudopotential file on filesystem"},"name":{"type":"string","description":"name of the data category","enum":["pseudopotential"]}}},"source":{"type":"object","description":"TODO: remove in the future","properties":{"info":{"type":"object"},"type":{"type":"string"}}}}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/physical/pw","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method plane wave","description":"Approximating the electronic wave function with a plane wave basis","type":"object","required":["categories"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Plane wave catgeory schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["pw"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/physical/smearing","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method smearing","description":"Approximating Heaviside step function with smooth function","type":"object","required":["categories"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Smearing methods category schema","description":"Approximating Heaviside step function with smooth function","type":"object","properties":{"type":{"enum":["smearing"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["gaussian","marzari-vanderbilt","methfessel-paxton","fermi-dirac"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/physical/tetrahedron","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method tetrahedron","type":"object","required":["categories"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Tetrahedron method for Brillouin zone integration category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["tetrahedron"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["linear","optimized","bloechl"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"model/categorized-model","$schema":"http://json-schema.org/draft-07/schema#","title":"categorized model","type":"object","required":["categories","method","parameters"],"properties":{"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized method","type":"object","required":["units"],"properties":{"units":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"model/mixins/dft/double-hybrid-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"Double hybrid functional mixin","type":"object","properties":{"functional":{"enum":["b2plyp"]}}},{"$id":"model/mixins/dft/enum-options","lda":{"enum":["pz"]},"gga":{"enum":["pbe","pbesol"]},"mgga":{"enum":["scan"]},"hybrid":{"enum":["hse06","b3lyp"]},"doubleHybrid":{"enum":["b2plyp"]}},{"$id":"model/mixins/dft/gga-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","additionalProperties":true,"properties":{"functional":{"enum":["pbe","pbesol"]}}},{"$id":"model/mixins/dft/hybrid-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid functional mixin","type":"object","properties":{"functional":{"enum":["hse06","b3lyp"]}}},{"$id":"model/mixins/dft/lda-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","additionalProperties":true,"properties":{"functional":{"enum":["pz"]}}},{"$id":"model/mixins/dft/mgga-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","additionalProperties":true,"properties":{"functional":{"enum":["scan"]}}},{"$id":"model/mixins/dispersion-correction","$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$id":"model/mixins/enum-options","spinPolarization":{"enum":["collinear","non-collinear"]},"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]},"hubbardType":{"enum":["u"]}},{"$id":"model/mixins/hubbard","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}},{"$id":"model/mixins/spin-orbit-coupling","$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","additionalProperties":true,"properties":{"spinOrbitCoupling":{"type":"boolean"}}},{"$id":"model/mixins/spin-polarization","$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","additionalProperties":true,"properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}}},{"$id":"model/model-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"ModelParameters","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","properties":{"functional":{"enum":["pz"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","properties":{"functional":{"enum":["pbe","pbesol"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","properties":{"functional":{"enum":["scan"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid functional mixin","type":"object","properties":{"functional":{"enum":["hse06","b3lyp"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Double hybrid functional mixin","type":"object","properties":{"functional":{"enum":["b2plyp"]}}}],"additionalProperties":true,"properties":{"hubbardType":{"enum":["u"]},"spinPolarization":{"enum":["collinear","non-collinear"]},"spinOrbitCoupling":{"type":"boolean"},"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$id":"model/model-without-method","$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"model","$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","required":["type","subtype","method"],"additionalProperties":true,"properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}}}},{"$id":"models-category/enum-options","physicsBased":{"enum":["pb"]},"statistical":{"enum":["st"]}},{"$id":"models-category/pb/enum-options","quantumMechanical":{"enum":["qm"]}},{"$id":"models-category/pb/qm/abin/enum-options","gwApproximation":{"enum":["gw"]},"gwSubtypes":{"enum":["g0w0","evgw0","evgw"]}},{"$id":"models-category/pb/qm/abin/gw","$schema":"http://json-schema.org/draft-07/schema#","title":"GW category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["gw"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["g0w0","evgw0","evgw"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["abin"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/abin","$schema":"http://json-schema.org/draft-07/schema#","title":"Ab initio category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["abin"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/dft/enum-options","kohnSham":{"enum":["ksdft"]}},{"$id":"models-category/pb/qm/dft/ksdft/double-hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT double hybrid functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["double-hybrid"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/dft/ksdft/enum-options","localDensityApproximation":{"enum":["lda"]},"generalizedGradientApproximation":{"enum":["gga"]},"metaGGA":{"enum":["mgga"]},"hybrid":{"enum":["hybrid"]},"doubleHybrid":{"enum":["double-hybrid"]}},{"$id":"models-category/pb/qm/dft/ksdft/gga","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT GGA functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["gga"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/dft/ksdft/hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT hybrid functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["hybrid"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/dft/ksdft/lda","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT LDA functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["lda"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/dft/ksdft/mgga","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT meta-GGA functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["mgga"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/dft/ksdft","$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/dft","$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/enum-options","abInitio":{"enum":["abin"]},"densityFunctional":{"enum":["dft"]},"semiEmpirical":{"enum":["semp"]}},{"$id":"models-category/pb/qm/semp","$schema":"http://json-schema.org/draft-07/schema#","title":"Semi-empirical category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["semp"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm","$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb","$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/st/det/enum-options","machineLearning":{"enum":["ml"]}},{"$id":"models-category/st/det/ml/enum-options","regression":{"enum":["re"]}},{"$id":"models-category/st/det/ml/re","$schema":"http://json-schema.org/draft-07/schema#","title":"regression model category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["re"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["ml"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["det"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["st"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/st/det/ml","$schema":"http://json-schema.org/draft-07/schema#","title":"machine learning model category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["ml"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["det"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["st"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/st/det","$schema":"http://json-schema.org/draft-07/schema#","title":"deterministic model category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["det"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["st"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/st/enum-options","deterministic":{"enum":["det"]}},{"$id":"models-category/st","$schema":"http://json-schema.org/draft-07/schema#","title":"statistical model category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["st"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-directory/double-hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"model double hybrid functional","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT double hybrid functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["double-hybrid"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Double hybrid functional mixin","type":"object","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true}],"description":"Model parameters defined in-place or via model mixins","properties":{"functional":{"enum":["b2plyp"]}}},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"models-directory/gga","$schema":"http://json-schema.org/draft-07/schema#","title":"model generalized gradient approximation","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT GGA functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["gga"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}],"description":"Model parameters defined in-place or via model mixins","additionalProperties":true,"properties":{"functional":{"enum":["pbe","pbesol"]}}},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"models-directory/gw","$schema":"http://json-schema.org/draft-07/schema#","title":"model gw approximation","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"GW category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["gw"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["g0w0","evgw0","evgw"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["abin"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","properties":{"functional":{"enum":["pz"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","properties":{"functional":{"enum":["pbe","pbesol"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","properties":{"functional":{"enum":["scan"]}},"additionalProperties":true}],"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true}],"description":"Model parameters defined in-place or via model mixins","properties":{"require":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"models-directory/hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"model hybrid functional","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT hybrid functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["hybrid"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid functional mixin","type":"object","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}],"description":"Model parameters defined in-place or via model mixins","properties":{"functional":{"enum":["hse06","b3lyp"]}}},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"models-directory/lda","$schema":"http://json-schema.org/draft-07/schema#","title":"model local density approximation","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT LDA functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["lda"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}],"description":"Model parameters defined in-place or via model mixins","additionalProperties":true,"properties":{"functional":{"enum":["pz"]}}},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"models-directory/legacy/dft","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy model density functional theory","type":"object","definitions":{"lda":{"properties":{"subtype":{"enum":["lda"]},"functional":{"enum":["pz","pw","vwn","other"]}}},"gga":{"properties":{"subtype":{"enum":["gga"]},"functional":{"enum":["pbe","pbesol","pw91","other"]}}},"hybrid":{"properties":{"subtype":{"enum":["hybrid"]},"functional":{"enum":["b3lyp","hse06"]}}}},"required":["type","subtype","method"],"oneOf":[{"properties":{"subtype":{"enum":["lda"]},"functional":{"enum":["pz","pw","vwn","other"]}}},{"properties":{"subtype":{"enum":["gga"]},"functional":{"enum":["pbe","pbesol","pw91","other"]}}},{"properties":{"subtype":{"enum":["hybrid"]},"functional":{"enum":["b3lyp","hse06"]}}}],"additionalProperties":true,"properties":{"type":{"enum":["dft"],"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}}}},{"$id":"models-directory/legacy/ml","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy model regression","type":"object","required":["type","subtype","method"],"additionalProperties":true,"properties":{"type":{"enum":["ml"],"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"enum":["re"],"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}}}},{"$id":"models-directory/legacy/unknown","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy model unknown","type":"object","required":["type","subtype","method"],"additionalProperties":true,"properties":{"type":{"enum":["unknown"],"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"enum":["unknown"],"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}}}},{"$id":"models-directory/mgga","$schema":"http://json-schema.org/draft-07/schema#","title":"model meta generalized gradient approximation","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT meta-GGA functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["mgga"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}],"description":"Model parameters defined in-place or via model mixins","additionalProperties":true,"properties":{"functional":{"enum":["scan"]}}},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"models-directory/re","$schema":"http://json-schema.org/draft-07/schema#","title":"model regression","description":"machine learning model type/subtype schema","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression model category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["re"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["ml"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["det"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["st"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"project","$schema":"http://json-schema.org/draft-07/schema#","title":"project schema","type":"object","properties":{"gid":{"description":"project GID","type":"number"},"clusterBasedChargeRates":{"description":"charge rates info for project","type":"array","items":{"type":"object","properties":{"rate":{"type":"number"},"timestamp":{"type":"number"},"hostname":{"type":"string"}}}},"isExternal":{"type":"boolean","default":false},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},{"$id":"properties-directory/derived-properties","$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},{"$id":"properties-directory/electronic-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"electronic configuration schema","type":"object","properties":{"charge":{"description":"total charge of the molecular system","type":"integer"},"multiplicity":{"description":"calculated as 2S+1, with S is the total spin angular momentum","type":"integer"}}},{"$id":"properties-directory/elemental/atomic-radius","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic radius","description":"atomic radius","type":"object","required":["value"],"properties":{"name":{"enum":["atomic_radius"]},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"value":{"type":"number"}}},{"$id":"properties-directory/elemental/electronegativity","$schema":"http://json-schema.org/draft-07/schema#","title":"electronegativity","description":"electronegativity for the element (Pauling scale)","type":"object","required":["value"],"properties":{"name":{"enum":["electronegativity"]},"value":{"type":"number"}}},{"$id":"properties-directory/elemental/ionization-potential","$schema":"http://json-schema.org/draft-07/schema#","title":"ionization potential","description":"ionization potential for the element","type":"object","required":["value"],"properties":{"name":{"enum":["ionization_potential"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},"value":{"type":"number"}}},{"$id":"properties-directory/non-scalar/average-potential-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"average potential profile schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","required":["label"],"properties":{"label":{"enum":["z coordinate"],"description":"label of an axis object","type":"string"},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"],"description":"units for an axis","type":"string"}}},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","required":["label"],"properties":{"label":{"enum":["energy"],"description":"label of an axis object","type":"string"},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"],"description":"units for an axis","type":"string"}}},"name":{"enum":["average_potential_profile"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/band-gaps","$schema":"http://json-schema.org/draft-07/schema#","title":"band gaps schema","description":"contains band gap values","type":"object","required":["name"],"properties":{"name":{"enum":["band_gaps"]},"values":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"band gap schema","type":"object","required":["type","value"],"properties":{"kpointConduction":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"kpointValence":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"eigenvalueConduction":{"description":"eigenvalue at k-point in conduction band","type":"number"},"eigenvalueValence":{"description":"eigenvalue at k-point in valence band","type":"number"},"spin":{"type":"number"},"type":{"type":"string","enum":["direct","indirect"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},"value":{"type":"number"}}}},"eigenvalues":{"type":"array","items":{"type":"object","properties":{"kpoint":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"weight":{"type":"number"},"eigenvalues":{"type":"array","items":{"type":"object","properties":{"spin":{"type":"number"},"energies":{"type":"array"},"occupations":{"type":"array"}}}}}}}}},{"$id":"properties-directory/non-scalar/band-structure","$schema":"http://json-schema.org/draft-07/schema#","title":"band structure schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["kpoints"],"description":"label of an axis object","type":"string"},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"],"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["energy"],"description":"label of an axis object","type":"string"},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"],"description":"units for an axis","type":"string"}}},"name":{"enum":["band_structure"]},"spin":{"description":"spin of each band","type":"array","items":{"type":"number","enum":[0.5,-0.5]}},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/charge-density-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"charge density profile schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["z coordinate"],"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["charge density"],"description":"label of an axis object","type":"string"},"units":{"enum":["e/A"],"description":"units for an axis","type":"string"}}},"name":{"enum":["charge_density_profile"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/density-of-states","$schema":"http://json-schema.org/draft-07/schema#","title":"density of states schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["energy"],"description":"label of an axis object","type":"string"},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"],"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["density of states"],"description":"label of an axis object","type":"string"},"units":{"enum":["states/unitcell"],"description":"units for an axis","type":"string"}}},"name":{"enum":["density_of_states"]},"legend":{"type":"array","description":"Legend of y Axis data series","minItems":1,"items":{"type":"object","properties":{"element":{"description":"chemical element","type":"string"},"index":{"description":"index inside sub-array of atoms of the same element type","type":"integer"},"electronicState":{"description":"electronic character and shell of PDOS, such as `1s` or `s`, or `total`","type":"string","pattern":"^([1-5]{1})?(s|p|d|f|g).*$"},"spin":{"description":"spin of the electronic state","type":"number","enum":[0.5,-0.5]}}}},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/dielectric-tensor","$schema":"http://json-schema.org/draft-07/schema#","title":"dielectric tensor property","description":"The real and imaginary parts of the diagonal elements of the dieletric tensor","type":"object","required":["name"],"properties":{"name":{"enum":["dielectric_tensor"]},"values":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dielectric Tensor","type":"object","required":["part","frequencies","components"],"description":"Schema for a function of frequency yielding a nx3 matrix","properties":{"part":{"description":"Real or imaginary part of the dielectric tensor component","type":"string","enum":["real","imaginary"]},"spin":{"type":"number"},"frequencies":{"description":"Frequencies","type":"array","items":{"type":"number"}},"components":{"description":"Matrix with 3 columns, e.g. x, y, z","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}}}}}},{"$id":"properties-directory/non-scalar/file-content","$schema":"http://json-schema.org/draft-07/schema#","title":"file_content","type":"object","required":["name","objectData"],"properties":{"name":{"enum":["file_content"]},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string","enum":["image","text","csv"],"$comment":"isGenerative:true"},"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"}}},{"$id":"properties-directory/non-scalar/hubbard-u","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard U parameters","description":"Hubbard U values in eV corresponding to atomic species, orbital and site number.","type":"object","required":["name"],"properties":{"name":{"enum":["hubbard_u"]},"units":{"enum":["eV"]},"values":{"type":"array","items":{"type":"object","required":["id","atomicSpecies","orbitalName","value"],"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}}}},{"$id":"properties-directory/non-scalar/hubbard-v","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard V parameters","description":"Hubbard V values corresponding to atomic pairs","type":"object","required":["name"],"properties":{"name":{"enum":["hubbard_v","hubbard_v_nn"]},"units":{"enum":["eV"]},"values":{"type":"array","items":{"type":"object","required":["id","id2","atomicSpecies","atomicSpecies2","value"],"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."},"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}}}},{"$id":"properties-directory/non-scalar/hubbard-v-nn","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard V parameters for nearest neighbors","description":"Hubbard V value in eV for nearest neighbors used in hp.x output parsing","type":"object","required":["name"],"properties":{"name":{"enum":["hubbard_v","hubbard_v_nn"]},"units":{"enum":["eV"]},"values":{"type":"array","items":{"type":"object","required":["id","id2","atomicSpecies","atomicSpecies2","value"],"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."},"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}}}},{"$id":"properties-directory/non-scalar/phonon-dispersions","$schema":"http://json-schema.org/draft-07/schema#","title":"phonon band structure schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["qpoints"],"description":"label of an axis object","type":"string"},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"],"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["frequency"],"description":"label of an axis object","type":"string"},"units":{"enum":["cm-1","THz","meV"],"description":"units for an axis","type":"string"}}},"name":{"enum":["phonon_dispersions"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/phonon-dos","$schema":"http://json-schema.org/draft-07/schema#","title":"Phonon density of states schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["frequency"],"description":"label of an axis object","type":"string"},"units":{"enum":["cm-1","THz","meV"],"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["Phonon DOS"],"description":"label of an axis object","type":"string"},"units":{"enum":["states/cm-1","states/THz","states/meV"],"description":"units for an axis","type":"string"}}},"name":{"enum":["phonon_dos"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/potential-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"potential profile schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["z coordinate"],"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["energy"],"description":"label of an axis object","type":"string"},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"],"description":"units for an axis","type":"string"}}},"name":{"enum":["potential_profile"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/reaction-energy-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"reaction energy profile schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["reaction coordinate"],"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["energy"],"description":"label of an axis object","type":"string"},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"],"description":"units for an axis","type":"string"}}},"name":{"enum":["reaction_energy_profile"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/stress-tensor","$schema":"http://json-schema.org/draft-07/schema#","title":"stress tensor schema","type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional tensor schema","type":"array","minItems":3,"maxItems":3,"items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}},"name":{"enum":["stress_tensor"]},"units":{"enum":["kbar","pa"]}}},{"$id":"properties-directory/non-scalar/total-energy-contributions","$schema":"http://json-schema.org/draft-07/schema#","title":"total energy contributions schema","type":"object","properties":{"temperatureEntropy":{"description":"product of temperature and configurational entropy","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["temperature_entropy"]},"value":{"type":"number"}}},"harrisFoulkes":{"description":"non self-consitent energy based on an input charge density","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["harris_foulkes"]},"value":{"type":"number"}}},"oneElectron":{"description":"kinetic + pseudopotential energy","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["one_electron"]},"value":{"type":"number"}}},"hartree":{"description":"energy due to coulomb potential","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["hartree"]},"value":{"type":"number"}}},"exchange":{"description":"exchange energy","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["exchange"]},"value":{"type":"number"}}},"exchangeCorrelation":{"description":"exchange and correlation energy per particle","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["exchange_correlation"]},"value":{"type":"number"}}},"ewald":{"description":"summation of interaction energies at long length scales due to coloumbic interactions","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["ewald"]},"value":{"type":"number"}}},"alphaZ":{"description":"divergent electrostatic ion interaction in compensating electron gas","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["alphaZ"]},"value":{"type":"number"}}},"atomicEnergy":{"description":"kinetic energy of wavefunctions in the atomic limit","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["atomic_energy"]},"value":{"type":"number"}}},"eigenvalues":{"description":"sum of one electron energies of kinetic, electrostatic, and exchange correlation","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["eigenvalues"]},"value":{"type":"number"}}},"PAWDoubleCounting2":{"description":"double counting correction 2","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["PAW_double-counting_correction_2"]},"value":{"type":"number"}}},"PAWDoubleCounting3":{"description":"double counting correction 3","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["PAW_double-counting_correction_3"]},"value":{"type":"number"}}},"hartreeFock":{"description":"hartree-fock contribution","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["hartree_fock"]},"value":{"type":"number"}}},"name":{"enum":["total_energy_contributions"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},{"$id":"properties-directory/non-scalar/vibrational-spectrum","$schema":"http://json-schema.org/draft-07/schema#","title":"Vibrational spectrum schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["frequency","wavenumber"],"description":"label of an axis object","type":"string"},"units":{"enum":["cm-1","THz","meV"],"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["Intensity","Absorbance","Absorption coefficient"],"description":"label of an axis object","type":"string"},"units":{"enum":["(debye/angstrom)^2","km/mol","m/mol","a.u."],"description":"units for an axis","type":"string"}}},"name":{"enum":["vibrational_spectrum"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/scalar/electron-affinity","$schema":"http://json-schema.org/draft-07/schema#","title":"electron affinity schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["electron_affinity"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/fermi-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"fermi energy schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["fermi_energy"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/formation-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"formation energy schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["formation_energy"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/ionization-potential","$schema":"http://json-schema.org/draft-07/schema#","title":"ionization potential schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["ionization_potential"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/pressure","$schema":"http://json-schema.org/draft-07/schema#","title":"pressure","description":"average pressure in unit cell","type":"object","required":["value"],"properties":{"name":{"enum":["pressure"]},"units":{"enum":["kbar","pa"]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/reaction-energy-barrier","$schema":"http://json-schema.org/draft-07/schema#","title":"reaction energy barrier schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["reaction_energy_barrier"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/surface-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"surface energy schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["surface_energy"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/total-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"total energy schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["total_energy"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/total-force","$schema":"http://json-schema.org/draft-07/schema#","title":"total forces schema","type":"object","required":["value"],"properties":{"name":{"enum":["total_force"]},"units":{"enum":["eV/bohr","eV/angstrom","rydberg/a.u.","newton","kg*m/s^2","eV/a.u."]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/valence-band-offset","$schema":"http://json-schema.org/draft-07/schema#","title":"valence band offset schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["valence_band_offset"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/zero-point-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"zero point energy schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["zero_point_energy"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/structural/atomic-forces","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic forces","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"name":{"enum":["atomic_forces"]},"values":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","description":"array of objects containing integer id each","items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"id":{"description":"integer id of this entry","type":"integer"}}}},"units":{"enum":["eV/bohr","eV/angstrom","rydberg/a.u.","newton","kg*m/s^2","eV/a.u."]}}},{"$id":"properties-directory/structural/basis/atomic-constraints","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic constraints","description":"atomic constraints schema","type":"object","properties":{"name":{"enum":["atomic_constraints"]},"values":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","description":"array of objects containing integer id each","items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"id":{"description":"integer id of this entry","type":"integer"}}}}}},{"$id":"properties-directory/structural/basis/atomic-coordinate","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}},{"$id":"properties-directory/structural/basis/atomic-coordinates","title":"atomic coordinates","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"name":{"enum":["atomic_coordinates"]},"values":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},{"$id":"properties-directory/structural/basis/atomic-element","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}},{"$id":"properties-directory/structural/basis/bonds","$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}},{"$id":"properties-directory/structural/basis","$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},{"$id":"properties-directory/structural/density","$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$id":"properties-directory/structural/elemental-ratio","$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$id":"properties-directory/structural/inchi","$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$id":"properties-directory/structural/inchi-key","$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}},{"$id":"properties-directory/structural/lattice/lattice-bravais","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},{"$id":"properties-directory/structural/lattice/lattice-vectors","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},{"$id":"properties-directory/structural/lattice/type-enum","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},{"$id":"properties-directory/structural/lattice/type-extended-enum","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type extended schema","type":"string","enum":["BCC","BCT-1","BCT-2","CUB","FCC","HEX","MCL","MCLC-1","MCLC-2","MCLC-3","MCLC-4","MCLC-5","ORC","ORCC","ORCF-1","ORCF-2","ORCF-3","ORCI","RHL-1","RHL-2","TET","TRI_1a","TRI_2a","TRI_1b"]},{"$id":"properties-directory/structural/lattice","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},{"$id":"properties-directory/structural/magnetic-moments","$schema":"http://json-schema.org/draft-07/schema#","title":"magnetic moments","description":"magnetization on each ion","type":"object","properties":{"name":{"enum":["magnetic_moments"]},"values":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","description":"array of objects containing integer id each","items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"id":{"description":"integer id of this entry","type":"integer"}}}},"units":{"enum":["uB"]}}},{"$id":"properties-directory/structural/molecular-pattern","$schema":"http://json-schema.org/draft-07/schema#","title":"molecular pattern schema","type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"functional group pattern schema","type":"object","properties":{"name":{"enum":["functional_group"]},"atoms":{"type":"array","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"},"id":{"description":"integer id of this entry","type":"integer"}}}},"SMARTS":{"description":"SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"ring pattern schema","type":"object","properties":{"name":{"enum":["ring"]},"atoms":{"type":"array","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"},"id":{"description":"integer id of this entry","type":"integer"}}}},"isAromatic":{"type":"boolean"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"special bond pattern schema","type":"object","description":"Any bonding interaction that cannot be described by simple 2-atom picture, e.g. 3-center-2-electron bond in diborane","properties":{"name":{"enum":["special_bond"]},"atoms":{"type":"array","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"},"id":{"description":"integer id of this entry","type":"integer"}}}}}}]}},{"$id":"properties-directory/structural/p-norm","$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$id":"properties-directory/structural/patterns/functional-group","$schema":"http://json-schema.org/draft-07/schema#","title":"functional group pattern schema","type":"object","properties":{"name":{"enum":["functional_group"]},"atoms":{"type":"array","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"},"id":{"description":"integer id of this entry","type":"integer"}}}},"SMARTS":{"description":"SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification","type":"string"}}},{"$id":"properties-directory/structural/patterns/ring","$schema":"http://json-schema.org/draft-07/schema#","title":"ring pattern schema","type":"object","properties":{"name":{"enum":["ring"]},"atoms":{"type":"array","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"},"id":{"description":"integer id of this entry","type":"integer"}}}},"isAromatic":{"type":"boolean"}}},{"$id":"properties-directory/structural/patterns/special-bond","$schema":"http://json-schema.org/draft-07/schema#","title":"special bond pattern schema","type":"object","description":"Any bonding interaction that cannot be described by simple 2-atom picture, e.g. 3-center-2-electron bond in diborane","properties":{"name":{"enum":["special_bond"]},"atoms":{"type":"array","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"},"id":{"description":"integer id of this entry","type":"integer"}}}}}},{"$id":"properties-directory/structural/symmetry","$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$id":"properties-directory/structural/volume","$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$id":"properties-directory/workflow/convergence/electronic","$schema":"http://json-schema.org/draft-07/schema#","title":"electronic self consistency convergence schema","type":"object","required":["data"],"properties":{"name":{"enum":["convergence_electronic"]},"units":{"enum":["eV","rydberg","hartree"]},"data":{"type":"array","items":{"type":"array","items":{"type":"number"}}}}},{"$id":"properties-directory/workflow/convergence/ionic","$schema":"http://json-schema.org/draft-07/schema#","title":"ionic convergence schema","type":"object","required":["data"],"properties":{"name":{"enum":["convergence_ionic"]},"tolerance":{"description":"for ionic convergence tolerance shows force tolerance"},"units":{"description":"units for force tolerance","enum":["eV"]},"data":{"type":"array","description":"energetic and structural information","items":{"type":"object","properties":{"energy":{"description":"converged electronic energy for this structure (last in `electronic`)","type":"number"},"structure":{"description":"TODO: structural information at each step to be here","type":"object"},"electronic":{"description":"data about electronic at this ionic step","type":"object","properties":{"units":{"description":"units for force tolerance","enum":["eV","rydberg","hartree"]},"data":{"type":"array","items":{"type":"number"}}}}}}}}},{"$id":"properties-directory/workflow/convergence/kpoint","$schema":"http://json-schema.org/draft-07/schema#","title":"convergence schema for converging a property wrt kpoints","type":"object","required":["tolerance","units","data"],"properties":{"tolerance":{"description":"tolerance for the property under investigation"},"units":{"description":"units for the property under investigation","type":"string"},"property":{"description":"name of the property under investigation","type":"string"},"data":{"type":"array","description":"kpoint grid and property information","items":{"type":"object","required":["value","grid"],"properties":{"value":{"description":"value of the property at this step"},"grid":{"description":"information about the kpoint grid","type":"object"},"spacing":{"description":"optional kpoint spacing information","type":"number"}}}}}},{"$id":"property/base","$schema":"http://json-schema.org/draft-07/schema#","title":"Schema of base material's preliminary property","type":"object","required":["data","source"],"properties":{"slug":{"description":"property slug, e.g. total_energy","type":"string"},"group":{"description":"property group, e.g. qe:dft:gga:pbe","type":"string"},"data":{"description":"container of the information, specific to each property","type":"object"},"source":{"$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","required":["name"],"properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}}}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","required":["latitude","longitude"],"properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}}},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},"exabyteId":{"description":"Id of the corresponding item in the entity bank that this property is obtained for","type":"array","items":{"type":"string"}},"precision":{"type":"object"},"count":{"description":"total number of properties among which this property is the best.","type":"number"},"systemTags":{"description":"property system tags, marks property system characteristics, values refined or best (could be both)","type":"array","items":{"type":"string","enum":["isRefined","isBest"]}},"_id":{"description":"entity identity","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}},{"$id":"property/meta","$schema":"http://json-schema.org/draft-07/schema#","title":"Schema of material's meta properties","type":"object","required":["data","source"],"properties":{"slug":{"description":"property slug, e.g. total_energy","type":"string"},"group":{"description":"property group, e.g. qe:dft:gga:pbe","type":"string"},"data":{"description":"container of the information, specific to each property","type":"object"},"source":{"$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","required":["name"],"properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}}}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","required":["latitude","longitude"],"properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}}},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},"exabyteId":{"description":"Id of the corresponding item in the entity bank that this property is obtained for","type":"array","items":{"type":"string"}},"precision":{"type":"object"},"count":{"description":"total number of properties among which this property is the best.","type":"number"},"systemTags":{"description":"property system tags, marks property system characteristics, values refined or best (could be both)","type":"array","items":{"type":"string","enum":["isRefined","isBest"]}},"_id":{"description":"entity identity","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}},{"$id":"property/raw","$schema":"http://json-schema.org/draft-07/schema#","title":"Schema of material's preliminary property","type":"object","required":["data","source"],"properties":{"slug":{"description":"property slug, e.g. total_energy","type":"string"},"group":{"description":"property group, e.g. qe:dft:gga:pbe","type":"string"},"data":{"description":"container of the information, specific to each property","type":"object"},"source":{"$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","required":["name"],"properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}}}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","required":["latitude","longitude"],"properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}}},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},"exabyteId":{"description":"Id of the corresponding item in the entity bank that this property is obtained for","type":"array","items":{"type":"string"}},"precision":{"type":"object"},"count":{"description":"total number of properties among which this property is the best.","type":"number"},"systemTags":{"description":"property system tags, marks property system characteristics, values refined or best (could be both)","type":"array","items":{"type":"string","enum":["isRefined","isBest"]}},"_id":{"description":"entity identity","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}},{"$id":"property/source","$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","required":["name"],"properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}}}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","required":["latitude","longitude"],"properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}}},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},{"$id":"software/application","$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"software/executable","$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},{"$id":"software/flavor","$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},{"$id":"software/template","$schema":"http://json-schema.org/draft-07/schema#","title":"template schema","type":"object","required":["content","name"],"properties":{"applicationName":{"type":"string"},"applicationVersion":{"type":"string"},"executableName":{"type":"string"},"contextProviders":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}}}},"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}},{"$id":"software-directory/ml/exabyteml","$schema":"http://json-schema.org/draft-07/schema#","title":"exabyte machine learning engine schema","type":"object","properties":{"name":{"enum":["exabyteml"]},"summary":{"enum":["exabyte machine learning engine"]},"version":{"enum":["0.2.0"]}}},{"$id":"software-directory/ml/unit/execution/evaluate/cross-validate","$schema":"http://json-schema.org/draft-07/schema#","title":"cross-validation unit schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"TODO: consider keeping executable `evaluate` and flavor `cross-validate` as before","type":"object","required":["nSplits"],"properties":{"nSplits":{"description":"number of groups to split the training dataset for cross-validation","type":"number"}}},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/ml/unit/execution/initialize","$schema":"http://json-schema.org/draft-07/schema#","title":"initialize unit schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"model init unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","required":["targets"],"properties":{"targets":{"description":"target properties to predict (NOTE: must be a subset of targets for which training was done)","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}}},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/ml/unit/execution/score","$schema":"http://json-schema.org/draft-07/schema#","title":"train score schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"unit input (type to be specified by the application's execution unit)"},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/ml/unit/execution/train","$schema":"http://json-schema.org/draft-07/schema#","title":"train unit schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"model train unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","required":["features","targets"],"properties":{"features":{"description":"material features used for model fitting","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}},"targets":{"description":"target properties to train for","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}}},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/ml/unit/execution","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"cross-validation unit schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"TODO: consider keeping executable `evaluate` and flavor `cross-validate` as before","type":"object","required":["nSplits"],"properties":{"nSplits":{"description":"number of groups to split the training dataset for cross-validation","type":"number"}}},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"train unit schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"model train unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","required":["features","targets"],"properties":{"features":{"description":"material features used for model fitting","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}},"targets":{"description":"target properties to train for","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}}},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"train score schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"unit input (type to be specified by the application's execution unit)"},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"initialize unit schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"model init unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","required":["targets"],"properties":{"targets":{"description":"target properties to predict (NOTE: must be a subset of targets for which training was done)","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}}},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}]},{"$id":"software-directory/ml/unit/processing/data-transformation/manipulation","$schema":"http://json-schema.org/draft-07/schema#","title":"manipulation unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"operation":{"type":"string","enum":["data_transformation"],"description":"Contains information about the operation used."},"operationType":{"type":"string","enum":["manipulation"],"description":"Contains information about the specific type of the operation used."},"inputData":{"type":"object","required":["cleanMissingData","removeDuplicateRows","replaceNoneValuesWith"],"description":"unit input (type to be specified by the child units)","properties":{"cleanMissingData":{"description":"whether to clean missing data, eg. NaN","type":"boolean","default":true},"removeDuplicateRows":{"description":"whether to remove duplicate rows","type":"boolean","default":true},"replaceNoneValuesWith":{"description":"replace None values with a given value","default":0,"type":"number"}}},"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/ml/unit/processing/data-transformation/scale-and-reduce","$schema":"http://json-schema.org/draft-07/schema#","title":"scale and reduce unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"operation":{"type":"string","enum":["data_transformation"],"description":"Contains information about the operation used."},"operationType":{"type":"string","enum":["scale_and_reduce"],"description":"Contains information about the specific type of the operation used."},"inputData":{"type":"object","required":["scaler"],"description":"unit input (type to be specified by the child units)","properties":{"scaler":{"description":"type of scaler to be applied","type":"string","default":"standard_scaler","enum":["standard_scaler"]},"perFeature":{"description":"per-feature scaling data","type":"array","items":{"type":"object","required":["name","scale"],"properties":{"variance":{"description":"variance in original training data","type":"number"},"mean":{"description":"mean value of the original training data","type":"number"},"scale":{"description":"scale multiplier for this feature/property","type":"number"},"name":{"description":"feature/property name in 'flattened' format","type":"string"}}}}}},"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/ml/unit/processing/data-transformation","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scale and reduce unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"operation":{"type":"string","enum":["data_transformation"],"description":"Contains information about the operation used."},"operationType":{"type":"string","enum":["scale_and_reduce"],"description":"Contains information about the specific type of the operation used."},"inputData":{"type":"object","required":["scaler"],"description":"unit input (type to be specified by the child units)","properties":{"scaler":{"description":"type of scaler to be applied","type":"string","default":"standard_scaler","enum":["standard_scaler"]},"perFeature":{"description":"per-feature scaling data","type":"array","items":{"type":"object","required":["name","scale"],"properties":{"variance":{"description":"variance in original training data","type":"number"},"mean":{"description":"mean value of the original training data","type":"number"},"scale":{"description":"scale multiplier for this feature/property","type":"number"},"name":{"description":"feature/property name in 'flattened' format","type":"string"}}}}}},"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}]},{"$id":"software-directory/ml/unit/processing/feature-selection/filter-based","$schema":"http://json-schema.org/draft-07/schema#","title":"filter-based feature selection unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"operation":{"type":"string","enum":["feature_selection"],"description":"Contains information about the operation used."},"operationType":{"type":"string","enum":["filter_based"],"description":"Contains information about the specific type of the operation used."},"inputData":{"type":"object","required":["nFeatures","algorithm"],"description":"unit input (type to be specified by the child units)","properties":{"nFeatures":{"description":"number of features to select for model training. If equal to 0, will use all available features","type":"number"},"algorithm":{"description":"feature selection algorithm following sklearn.feature_selection","type":"string","enum":["f_regression"]}}},"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/ml/unit/processing/feature-selection","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"filter-based feature selection unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"operation":{"type":"string","enum":["feature_selection"],"description":"Contains information about the operation used."},"operationType":{"type":"string","enum":["filter_based"],"description":"Contains information about the specific type of the operation used."},"inputData":{"type":"object","required":["nFeatures","algorithm"],"description":"unit input (type to be specified by the child units)","properties":{"nFeatures":{"description":"number of features to select for model training. If equal to 0, will use all available features","type":"number"},"algorithm":{"description":"feature selection algorithm following sklearn.feature_selection","type":"string","enum":["f_regression"]}}},"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}]},{"$id":"software-directory/ml/unit/processing","oneOf":[{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scale and reduce unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"operation":{"type":"string","enum":["data_transformation"],"description":"Contains information about the operation used."},"operationType":{"type":"string","enum":["scale_and_reduce"],"description":"Contains information about the specific type of the operation used."},"inputData":{"type":"object","required":["scaler"],"description":"unit input (type to be specified by the child units)","properties":{"scaler":{"description":"type of scaler to be applied","type":"string","default":"standard_scaler","enum":["standard_scaler"]},"perFeature":{"description":"per-feature scaling data","type":"array","items":{"type":"object","required":["name","scale"],"properties":{"variance":{"description":"variance in original training data","type":"number"},"mean":{"description":"mean value of the original training data","type":"number"},"scale":{"description":"scale multiplier for this feature/property","type":"number"},"name":{"description":"feature/property name in 'flattened' format","type":"string"}}}}}},"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}]},{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"filter-based feature selection unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"operation":{"type":"string","enum":["feature_selection"],"description":"Contains information about the operation used."},"operationType":{"type":"string","enum":["filter_based"],"description":"Contains information about the specific type of the operation used."},"inputData":{"type":"object","required":["nFeatures","algorithm"],"description":"unit input (type to be specified by the child units)","properties":{"nFeatures":{"description":"number of features to select for model training. If equal to 0, will use all available features","type":"number"},"algorithm":{"description":"feature selection algorithm following sklearn.feature_selection","type":"string","enum":["f_regression"]}}},"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}]}]},{"$id":"software-directory/modeling/deepmd","$schema":"http://json-schema.org/draft-07/schema#","title":"DeePMD app schema","type":"object","additionalProperties":true,"properties":{"name":{"enum":["deepmd"],"description":"entity name","type":"string"},"summary":{"enum":["DeePMD is a deep learning package that is based on neural network fitted first-principles data for many-body potential energy representation and molecular dynamics"],"description":"Application's short description.","type":"string"},"version":{"enum":["2.0.2"],"description":"Application version. e.g. 5.3.5","type":"string"},"exec":{"enum":["dp","lmp","python"]},"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"software-directory/modeling/espresso/arguments","$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},{"$id":"software-directory/modeling/espresso","$schema":"http://json-schema.org/draft-07/schema#","title":"espresso app schema","type":"object","properties":{"name":{"enum":["espresso"]},"summary":{"enum":["Quantum Espresso"]},"version":{"enum":["5.2.1","5.4.0","6.0.0","6.3","6.4.1","6.5.0","6.6.0","6.7.0","6.8.0","7.0","7.2","7.3"]}}},{"$id":"software-directory/modeling/nwchem","$schema":"http://json-schema.org/draft-07/schema#","title":"NWChem","type":"object","additionalProperties":true,"properties":{"name":{"enum":["NWChem"],"description":"entity name","type":"string"},"summary":{"enum":["NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations"],"description":"Application's short description.","type":"string"},"version":{"enum":["6.6","7.0.2"],"description":"Application version. e.g. 5.3.5","type":"string"},"exec":{"enum":["nwchem"]},"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"software-directory/modeling/unit/execution","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema for physics-based simulation engines (defined using espresso as example)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)","title":"execution unit input schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/modeling/vasp","$schema":"http://json-schema.org/draft-07/schema#","title":"vienna ab-inito simulation package","type":"object","additionalProperties":true,"properties":{"name":{"enum":["vasp"],"description":"entity name","type":"string"},"summary":{"enum":["vienna ab-initio simulation package"],"description":"Application's short description.","type":"string"},"flavor":{"enum":["vasp","vasp_nscf","vasp_bands"]},"version":{"enum":["5.3.5"],"description":"Application version. e.g. 5.3.5","type":"string"},"exec":{"enum":["vasp"]},"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"software-directory/scripting/jupyter-lab","$schema":"http://json-schema.org/draft-07/schema#","title":"Jupyter Lab Application Schema","type":"object","additionalProperties":true,"properties":{"name":{"enum":["jupyterLab"],"description":"entity name","type":"string"},"flavor":{"enum":["notebook"]},"summary":{"enum":["Jupyter Lab"],"description":"Application's short description.","type":"string"},"version":{"enum":["0.33.12"],"description":"Application version. e.g. 5.3.5","type":"string"},"exec":{"enum":["jupyter"]},"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"software-directory/scripting/python","$schema":"http://json-schema.org/draft-07/schema#","title":"Python Programing Language Schema","type":"object","additionalProperties":true,"properties":{"name":{"enum":["python"],"description":"entity name","type":"string"},"flavor":{"enum":["python2","python3"]},"summary":{"enum":["Python Script"],"description":"Application's short description.","type":"string"},"version":{"enum":["2.7.5","3.6.1"],"description":"Application version. e.g. 5.3.5","type":"string"},"exec":{"enum":["python"]},"arguments":{"description":"Optional arguments passed to the Python script","type":"string"},"environment":{"description":"Optional environment variables exported before running the Python script","type":"object"},"dependencies":{"description":"Optional Python dependencies, e.g. amqp==1.4.6","type":"array"},"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"software-directory/scripting/shell","$schema":"http://json-schema.org/draft-07/schema#","title":"Shell Scripting Language Schema","type":"object","additionalProperties":true,"properties":{"name":{"enum":["shell"],"description":"entity name","type":"string"},"flavor":{"enum":["sh","bash","zsh","csh"]},"summary":{"enum":["Shell Script"],"description":"Application's short description.","type":"string"},"version":{"enum":["4.2.46"],"description":"Application version. e.g. 5.3.5","type":"string"},"exec":{"enum":["sh","bash","zsh","csh"]},"arguments":{"description":"Optional arguments passed to the Shell script","type":"string"},"environment":{"description":"Optional environment variables exported before running the Shell script","type":"object"},"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"software-directory/scripting/unit/execution","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema for scripting-based applications","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)","title":"execution unit input schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"system/-material","$schema":"http://json-schema.org/draft-07/schema#","title":"Material entity reference schema","type":"object","required":["_id"],"properties":{"cls":{"description":"Material class","type":"string","enum":["Material"]},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"}}},{"$id":"system/-parent-job","$schema":"http://json-schema.org/draft-07/schema#","title":"Parent job entity reference schema","type":"object","required":["_id"],"properties":{"cls":{"description":"Job class","type":"string","enum":["Job"]},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"}}},{"$id":"system/-project","$schema":"http://json-schema.org/draft-07/schema#","title":"Project entity reference schema","type":"object","required":["_id"],"properties":{"cls":{"description":"Project class","type":"string","enum":["Project"]},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"}}},{"$id":"system/bankable","$schema":"http://json-schema.org/draft-07/schema#","title":"bankable schema","type":"object","properties":{"exabyteId":{"description":"Identity of the corresponding bank entity","type":"string"},"hash":{"description":"Hash string which is calculated based on the meaningful fields of the entity. Used to identify equal entities.","type":"string"}}},{"$id":"system/consistency-check","$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}},{"$id":"system/creator","$schema":"http://json-schema.org/draft-07/schema#","title":"Creator entity reference schema","type":"object","required":["_id"],"properties":{"cls":{"description":"Creator class","type":"string","enum":["User"]},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"}}},{"$id":"system/creator-account","$schema":"http://json-schema.org/draft-07/schema#","title":"creator account schema","type":"object","properties":{"creatorAccount":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}}}},{"$id":"system/database-source","$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},{"$id":"system/defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"system/description","$schema":"http://json-schema.org/draft-07/schema#","title":"Description schema","type":"object","properties":{"description":{"description":"entity description","type":"string"},"descriptionObject":{"type":"object"}}},{"$id":"system/entity-reference","$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},{"$id":"system/file-source","$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},{"$id":"system/has-consistency-check","$schema":"http://json-schema.org/draft-07/schema#","title":"Has consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}}}},{"$id":"system/history","$schema":"http://json-schema.org/draft-07/schema#","title":"history schema","type":"object","properties":{"history":{"type":"array","items":{"type":"object","required":["id","revision"],"properties":{"id":{"type":"string"},"revision":{"type":"number"}}}}}},{"$id":"system/iframe-message","$schema":"http://json-schema.org/draft-07/schema#","title":"iframe message schema","description":"communication message between iframe and the parent window.","type":"object","required":["type","action","payload"],"properties":{"type":{"description":"The type of the message to distinguish the direction of the message.","type":"string","enum":["from-iframe-to-host","from-host-to-iframe"],"tsEnumNames":["fromIframeToHost","fromHostToIframe"]},"action":{"description":"The action to be performed upon receiving the message.","type":"string","enum":["set-data","get-data","info"],"tsEnumNames":["setData","getData","info"]},"payload":{"description":"The content of the message with actual data.","type":"object"}}},{"$id":"system/in-set","$schema":"http://json-schema.org/draft-07/schema#","title":"System in-set schema","type":"object","properties":{"inSet":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"},"type":{"type":"string"},"index":{"type":"number"}}}}}},{"$id":"system/is-multi-material","$schema":"http://json-schema.org/draft-07/schema#","title":"is multi schema","type":"object","properties":{"isMultiMaterial":{"type":"boolean"}}},{"$id":"system/is-outdated","$schema":"http://json-schema.org/draft-07/schema#","title":"is outdated schema","type":"object","properties":{"isOutdated":{"type":"boolean"}}},{"$id":"system/job-extended","$schema":"http://json-schema.org/draft-07/schema#","title":"extended job schema","type":"object","properties":{"mode":{"type":"string"},"isExternal":{"type":"boolean"},"_materials":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}}},"_materialsSet":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},"purged":{"type":"boolean"},"purgedAt":{"type":"number"},"dataset":{"type":"object"}}},{"$id":"system/message","$schema":"http://json-schema.org/draft-07/schema#","title":"message schema","description":"communication message between Rupy and web application.","type":"object","required":["header","payload"],"properties":{"header":{"type":"object","required":["entity","version","timestamp"],"properties":{"entity":{"type":"object","required":["_id","name"],"properties":{"_id":{"description":"job identifier","type":"string"},"name":{"description":"entity name.","type":"string","enum":["job","unit"]},"flowchartId":{"description":"unit identifier within the workflow","type":"string"},"probe":{"description":"source of the message.","type":"string","enum":["monitor","postprocessor"]}}},"version":{"description":"Rupy-Webapp communication schema version.","type":"string"},"timestamp":{"description":"Timestamp of the message.","type":"number"}}},"payload":{"description":"Actual payload of the message.","type":"object"}}},{"$id":"system/metadata","$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}},{"$id":"system/name","$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$id":"system/owner","$schema":"http://json-schema.org/draft-07/schema#","title":"Entity owner reference schema","type":"object","required":["_id"],"properties":{"cls":{"description":"Entity owner class","type":"string","enum":["Account"]},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"}}},{"$id":"system/path","$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},{"$id":"system/path-entity","$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},{"$id":"system/schema-version","$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}},{"$id":"system/scope","$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}},{"$id":"system/set","$schema":"http://json-schema.org/draft-07/schema#","title":"Entity set schema","type":"object","properties":{"isEntitySet":{"type":"boolean"},"entitySetType":{"type":"string"},"entityCls":{"type":"string"}}},{"$id":"system/sharing","$schema":"http://json-schema.org/draft-07/schema#","title":"extended sharing schema","type":"object","properties":{"sharedCount":{"type":"number"}}},{"$id":"system/soft-removable","$schema":"http://json-schema.org/draft-07/schema#","title":"soft removable entity schema","type":"object","properties":{"removedAt":{"description":"Timestamp of the moment when entity was removed","type":"string"},"removed":{"description":"Identifies that entity was removed","type":"boolean"}}},{"$id":"system/status","$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"system/tags","$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"system/timestampable","$schema":"http://json-schema.org/draft-07/schema#","title":"timestampable entity schema","type":"object","properties":{"createdAt":{"description":"entity creation time","type":"string","format":"date-time"},"updatedAt":{"description":"entity last modification time","type":"string","format":"date-time"},"createdBy":{"type":"string"},"updatedBy":{"type":"string"}}},{"$id":"system/use-values","$schema":"http://json-schema.org/draft-07/schema#","title":"use values schema","type":"object","properties":{"useValues":{"type":"boolean"}}},{"$id":"workflow/base","$schema":"http://json-schema.org/draft-07/schema#","title":"base workflow schema","type":"object","properties":{"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},{"$id":"workflow/base-flow","$schema":"http://json-schema.org/draft-07/schema#","title":"BaseFlow","type":"object","required":["name","units"],"properties":{"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","default":{},"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}}},{"$id":"workflow/scope","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow scope schema","type":"object","required":["global","local"],"properties":{"global":{"type":"object","additionalProperties":true},"local":{"type":"object","additionalProperties":true}}},{"$id":"workflow/subworkflow/unit","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]},{"$id":"workflow/subworkflow","$schema":"http://json-schema.org/draft-07/schema#","title":"Subworkflow","type":"object","required":["application","model","name","units"],"properties":{"units":{"description":"Contains the Units of the subworkflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]}},"model":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","required":["type","subtype","method"],"additionalProperties":true,"properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}}}},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"isDraft":{"description":"Defines whether to store the results/properties extracted in this unit to properties collection","type":"boolean","default":false},"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","default":{},"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}}},{"$id":"workflow/unit/assertion","$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/assignment","$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$id":"workflow/unit/base","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","required":["type","flowchartId"],"additionalProperties":true,"properties":{"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/condition","$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/execution","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/input/-input","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input schema for physics-based simulation engines","type":"object","properties":{"input":{"title":"execution unit input schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}]}}}},{"$id":"workflow/unit/input/-inputItem","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","required":["name","content"],"properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}}},{"$id":"workflow/unit/input/-inputItemId","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}},{"$id":"workflow/unit/input/-inputItemScope","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}},{"$id":"workflow/unit/input/-map-input/values","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit values schema","type":"object","properties":{"values":{"type":"string"}}},{"$id":"workflow/unit/input/-map-input","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit map input schema","type":"object","properties":{"target":{"type":"string"},"values":{"type":"array","items":{"oneOf":[{"type":"number"},{"type":"string"},{"type":"object"}]}},"useValues":{"type":"boolean"},"scope":{"type":"string"},"name":{"type":"string"}}},{"$id":"workflow/unit/io/api","$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","required":["endpoint","endpoint_options"],"additionalProperties":true,"properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}}},{"$id":"workflow/unit/io/db","$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$id":"workflow/unit/io/object-storage","$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}},{"$id":"workflow/unit/io","$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/map","$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","required":["flowchartId","input","type","workflowId"],"additionalProperties":true,"properties":{"type":{"enum":["map"],"description":"type of the unit","type":"string"},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","required":["target"],"properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/processing","$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/reduce","$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/runtime/-runtime-item-full-object","$schema":"http://json-schema.org/draft-07/schema#","title":"full result schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of this item. e.g. 'my_custom_property. '","type":"string"}}},{"$id":"workflow/unit/runtime/-runtime-item-name-object","$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}}},{"$id":"workflow/unit/runtime/-runtime-item-string","$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"},{"$id":"workflow/unit/runtime/runtime-item","$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]},{"$id":"workflow/unit/runtime/runtime-items","$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},{"$id":"workflow/unit/subworkflow","$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","required":["type","flowchartId"],"additionalProperties":true,"properties":{"type":{"enum":["subworkflow"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","required":["flowchartId","input","type","workflowId"],"additionalProperties":true,"properties":{"type":{"enum":["map"],"description":"type of the unit","type":"string"},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","required":["target"],"properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","required":["type","flowchartId"],"additionalProperties":true,"properties":{"type":{"enum":["subworkflow"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]},{"$id":"workflow","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow schema","type":"object","required":["units","subworkflows"],"properties":{"subworkflows":{"description":"Array of subworkflows. Subworkflow can be an instance of workflow to allow for nesting","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Subworkflow","type":"object","required":["application","model","name","units"],"properties":{"units":{"description":"Contains the Units of the subworkflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]}},"model":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","required":["type","subtype","method"],"additionalProperties":true,"properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}}}},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"isDraft":{"description":"Defines whether to store the results/properties extracted in this unit to properties collection","type":"boolean","default":false},"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","default":{},"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}}}},"units":{"description":"Contains the Units of the Workflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","required":["flowchartId","input","type","workflowId"],"additionalProperties":true,"properties":{"type":{"enum":["map"],"description":"type of the unit","type":"string"},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","required":["target"],"properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","required":["type","flowchartId"],"additionalProperties":true,"properties":{"type":{"enum":["subworkflow"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]}},"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}] \ No newline at end of file +[{"$id":"3pse/db/nist-jarvis/2024.3.13/atoms","$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS Atoms schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","type":"object","additionalProperties":false,"properties":{"lattice_mat":{"type":"array","description":"Crystal lattice vectors as a 3x3 matrix, in Angstroms","minItems":3,"maxItems":3,"items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}},"coords":{"type":"array","description":"Atomic coordinates for each atom in the unit cell","minItems":1,"items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}},"elements":{"type":"array","description":"Atomic elements for each atom in the unit cell in the same order as `coords`","minItems":1,"items":{"type":"string"}},"abc":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"angles":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"cartesian":{"type":"boolean","description":"True if the coordinates are in Cartesian space, false if in fractional space"},"props":{"type":"array","description":"Additional properties for each of the atoms","items":{"type":"string"}}}},{"$id":"3pse/db/nist-jarvis/2024.3.13/db-entry","$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS db entry schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","type":"object","additionalProperties":true,"properties":{"atoms":{"$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS Atoms schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","type":"object","additionalProperties":false,"properties":{"lattice_mat":{"type":"array","description":"Crystal lattice vectors as a 3x3 matrix, in Angstroms","minItems":3,"maxItems":3,"items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}},"coords":{"type":"array","description":"Atomic coordinates for each atom in the unit cell","minItems":1,"items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}},"elements":{"type":"array","description":"Atomic elements for each atom in the unit cell in the same order as `coords`","minItems":1,"items":{"type":"string"}},"abc":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"angles":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"cartesian":{"type":"boolean","description":"True if the coordinates are in Cartesian space, false if in fractional space"},"props":{"type":"array","description":"Additional properties for each of the atoms","items":{"type":"string"}}}},"jid":{"type":"string","description":"The id of the entry in the database, e.g. JVASP-677"}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/atomic-positions","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic positions schema","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1493","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom","crystal","crystal_sg"],"default":"alat"},"values":{"type":"array","items":{"type":"object","required":["x","y","z"],"additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom as specified in ATOMIC_SPECIES"},"x":{"type":"number","description":"atomic positions"},"y":{"type":"number","description":"atomic positions"},"z":{"type":"number","description":"atomic positions"},"if_pos(1)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(2)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(3)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1}}}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/atomic-species","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic species schema","type":"object","additionalProperties":false,"properties":{"values":{"type":"array","items":{"type":"object","additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"Mass_X":{"type":"number","description":"mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"},"PseudoPot_X":{"type":"string","description":"PseudoPot_X"}}}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/cell","$schema":"http://json-schema.org/draft-07/schema#","title":"cell schema","type":"object","oneOf":[{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","sd","damp-pr","damp-w","bfgs"],"default":"bfgs","description":"CASE ( calculation == 'vc-relax' )"}}},{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","pr","w"],"description":"CASE ( calculation == 'vc-md' )"}}}],"additionalProperties":false,"properties":{"press":{"type":"number","description":"Target pressure [KBar] in a variable-cell md or relaxation run.","default":0},"wmass":{"type":"number","description":"Fictitious cell mass [amu] for variable-cell simulations (both 'vc-md' and 'vc-relax'). Default: 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD"},"cell_factor":{"type":"number","description":"Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation. Default: 2.0 for variable-cell calculations, 1.0 otherwise"},"press_conv_thr":{"type":"number","default":0.5,"description":"Convergence threshold on the pressure for variable cell relaxation ('vc-relax' : note that the other convergence thresholds for ionic relaxation apply as well)."},"cell_dofree":{"type":"string","enum":["all","ibrav","a","b","c","fixa","fixb","fixc","x","y","xy","xz","xyz","shape","volume","2Dxy","2Dshape","epitaxial_ab","epitaxial_ac","epitaxial_bc"],"default":"all","description":"Select which of the cell parameters should be moved"}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/cell-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"cell parameters schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom"],"description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"values":{"type":"object","additionalProperties":false,"properties":{"v1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"v2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"v3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/control","$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/electrons","$schema":"http://json-schema.org/draft-07/schema#","title":"electrons schema","type":"object","additionalProperties":false,"properties":{"electron_maxstep":{"type":"integer","default":100,"description":"maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops."},"exx_maxstep":{"type":"integer","default":100,"description":"maximum number of outer iterations in a scf calculation with exact exchange."},"scf_must_converge":{"type":"boolean","default":true,"description":"If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care."},"conv_thr":{"type":"number"},"adaptive_thr":{"type":"boolean","default":false,"description":"If .TRUE. this turns on the use of an adaptive conv_thr for the inner scf loops when using EXX."},"conv_thr_init":{"type":"number","description":"When adaptive_thr = .TRUE. this is the convergence threshold used for the first scf cycle."},"conv_thr_multi":{"type":"number","description":"When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: max( conv_thr, conv_thr_multi * dexx )"},"mixing_mode":{"type":"string","enum":["plain","TF","local-TF"],"default":"plain"},"mixing_beta":{"type":"number","description":"mixing factor for self-consistency"},"mixing_ndim":{"type":"integer","default":8,"description":"number of iterations used in mixing scheme"},"mixing_fixed_ns":{"type":"integer","default":0,"description":"For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term )."},"diagonalization":{"type":"string","enum":["david","cg","ppcg","paro","ParO","rmm-davidson","rmm-paro"],"default":"david"},"diago_thr_init":{"type":"number","description":"Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence)."},"diago_cg_maxiter":{"type":"integer","description":"For conjugate gradient diagonalization: max number of iterations"},"diago_ppcg_maxiter":{"type":"integer","description":"For ppcg diagonalization: max number of iterations"},"diago_david_ndim":{"type":"integer","default":2,"description":"For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_ndim":{"type":"integer","default":4,"description":"For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_conv":{"type":"boolean","default":false,"description":"If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once."},"diago_gs_nblock":{"type":"integer","default":16,"description":"For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization"},"diago_full_acc":{"type":"boolean","default":false,"description":"If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties)."},"efield":{"type":"number","description":"Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."},"efield_cart":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"efield_phase":{"type":"string","enum":["read","write","none"],"default":"none"},"startingpot":{"type":"string","enum":["atomic","file"]},"startingwfc":{"type":"string","enum":["atomic","atomic+random","random","file"],"default":"atomic+random"},"tqr":{"type":"boolean","default":false,"description":"If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"},"real_space":{"type":"boolean","default":false,"description":"If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!"}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/hubbard","$schema":"http://json-schema.org/draft-07/schema#","title":"hubbard schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["atomic","ortho-atomic","norm-atomic","wf","pseudo"]},"values":{"oneOf":[{"description":"IF DFT+U","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1764","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1784","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}}]}},{"description":"IF DFT+U+J","type":"array","items":{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1817","additionalProperties":false,"properties":{"paramType":{"type":"string","enum":["U","J","B","E2","E3"],"description":"character describing the type of Hubbard parameter allowed values: U, J and either B (for d-orbitals) or E2 and E3 (for f-orbitals)"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"paramValue":{"type":"number","description":"value of the J0 parameter (in eV)"}}}},{"description":"IF DFT+U+V","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1847","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1865","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1884","additionalProperties":false,"properties":{"V":{"type":"string","enum":["V"],"description":"string constant \"V\"; indicates the specs for the V parameter will be given"},"label(I)":{"type":"string","description":"label of the atom I (as defined in ATOMIC_SPECIES)"},"manifold(I)":{"type":"string","description":"specs of the manifold for atom I (e.g., 3d, 2p...)"},"label(J)":{"type":"string","description":"label of the atom J (as defined in ATOMIC_SPECIES)"},"manifold(J)":{"type":"string","description":"specs of the manifold for atom J (e.g., 3d, 2p...)"},"I":{"type":"integer","description":"index of the atom I"},"J":{"type":"integer","description":"index of the atom J"},"v_val(I,J)":{"type":"number","description":"value of the V parameter for the atom pair I,J (in eV)"}}}]}}]}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/ions","$schema":"http://json-schema.org/draft-07/schema#","title":"ions schema","type":"object","oneOf":[{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp","fire"],"default":"bfgs","description":"CASE: calculation == 'relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["verlet","langevin","langevin-smc"],"default":"verlet","description":"CASE: calculation == 'md'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp"],"default":"bfgs","description":"CASE: calculation == 'vc-relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["beeman"],"default":"beeman","description":"CASE: calculation == 'vc-md'"}}}],"additionalProperties":false,"properties":{"ion_positions":{"type":"string","enum":["default","from_input"],"default":"default"},"ion_velocities":{"type":"string","enum":["default","from_input"],"default":"default"},"pot_extrapolation":{"type":"string","enum":["none","atomic","first_order","second_order"],"default":"atomic","description":"Used to extrapolate the potential from preceding ionic steps."},"wfc_extrapolation":{"type":"string","enum":["none","first_order","second_order"],"default":"none","description":"Used to extrapolate the wavefunctions from preceding ionic steps."},"remove_rigid_rot":{"type":"boolean","default":false,"description":"This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells."},"ion_temperature":{"type":"string","enum":["rescaling","rescale-v","rescale-T","reduce-T","berendsen","andersen","svr","initial","not_controlled"],"default":"not_controlled"},"tempw":{"type":"number","description":"Starting temperature (Kelvin) in MD runs target temperature for most thermostats.","default":300},"tolp":{"type":"number","description":"Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.","default":100},"delta_t":{"type":"number","default":1},"nraise":{"type":"integer","default":1},"refold_pos":{"type":"boolean","default":false,"description":"This keyword applies only in the case of molecular dynamics or damped dynamics. If true the ions are refolded at each step into the supercell."},"upscale":{"type":"number","description":"Max reduction factor for conv_thr during structural optimization conv_thr is automatically reduced when the relaxation approaches convergence so that forces are still accurate, but conv_thr will not be reduced to less that conv_thr / upscale.","default":100},"bfgs_ndim":{"type":"integer","default":1,"description":"Number of old forces and displacements vectors used in the PULAY mixing of the residual vectors obtained on the basis of the inverse hessian matrix given by the BFGS algorithm."},"trust_radius_max":{"type":"number","description":"Maximum ionic displacement in the structural relaxation. (bfgs only)","default":0.8},"trust_radius_min":{"type":"number","description":"Minimum ionic displacement in the structural relaxation BFGS is reset when trust_radius < trust_radius_min. (bfgs only)","default":0.001},"trust_radius_ini":{"type":"number","description":"Initial ionic displacement in the structural relaxation. (bfgs only)","default":0.5},"w_1":{"type":"number","default":0.01},"w_2":{"type":"number","description":"Parameters used in line search based on the Wolfe conditions. (bfgs only)","default":0.5},"fire_alpha_init":{"type":"number","description":"Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3","default":0.2},"fire_falpha":{"type":"number","description":"Scaling of the alpha mixing parameter for steps with P > 0;","default":0.99},"fire_nmin":{"type":"integer","default":5,"description":"Minimum number of steps with P > 0 before increase of dt"},"fire_f_inc":{"type":"number","description":"Factor for increasing dt","default":1.1},"fire_f_dec":{"type":"number","description":"Factor for decreasing dt","default":0.5},"fire_dtmax":{"type":"number","description":"Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt","default":10}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/k-points","$schema":"http://json-schema.org/draft-07/schema#","title":"k points schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["tpiba","automatic","crystal","gamma","tpiba_b","crystal_b","tpiba_c","crystal_c"]},"values":{"oneOf":[{"type":"array","description":"K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c","items":{"type":"object","additionalProperties":false,"properties":{"nks":{"type":"integer","description":"Number of supplied special k-points."},"xk_x":{"type":"number"},"xk_y":{"type":"number"},"xk_z":{"type":"number"},"wk":{"type":"number"}}}},{"type":"object","description":"K_POINTS automatic","additionalProperties":false,"properties":{"nk1":{"type":"integer","description":"Number of supplied special k-points."},"nk2":{"type":"integer","description":"Number of supplied special k-points."},"nk3":{"type":"integer","description":"Number of supplied special k-points."},"sk1":{"type":"integer","description":"Number of supplied special k-points."},"sk2":{"type":"integer","description":"Number of supplied special k-points."},"sk3":{"type":"integer","description":"Number of supplied special k-points."}}},{"type":"null","description":"K_POINTS gamma"}]}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/system","$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","anyOf":[{"properties":{"celldm":{"type":"array","minItems":6,"maxItems":6,"items":{"type":"number"}}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"required":["ibrav","nat","ntyp","ecutwfc"],"additionalProperties":false,"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. Must be .gt. ecutwfc. Not implemented for stress calculation and for US-PP and PAW pseudopotentials."},"nr1":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr2":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr3":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr1s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr2s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr3s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nosym":{"type":"boolean","default":false},"nosym_evc":{"type":"boolean","default":false},"noinv":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of k => -k symmetry (time reversal) in k-point generation"},"no_t_rev":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of magnetic symmetry operations that consist in a rotation + time reversal."},"force_symmorphic":{"type":"boolean","default":false,"description":"if (.TRUE.) force the symmetry group to be symmorphic by disabling symmetry operations having an associated fractionary translation"},"use_all_frac":{"type":"boolean","default":false},"occupations":{"type":"string","enum":["smearing","tetrahedra","tetrahedra_lin","tetrahedra_opt","fixed","from_input"]},"one_atom_occupations":{"type":"boolean","default":false},"starting_spin_angle":{"type":"boolean","default":false},"degauss_cond":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in the conduction manifold in a two-chemical potential calculation (twochem=.true.)."},"nelec_cond":{"type":"number","default":0,"description":"Number of electrons placed in the conduction manifold in a two-chemical potential calculation (twochem=.true.). Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost."},"sci_vb":{"type":"number","default":0,"description":"Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"sci_cb":{"type":"number","default":0,"description":"Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"noncolin":{"type":"boolean","default":false,"description":"if .true. the program will perform a noncollinear calculation."},"ecfixed":{"type":"number","default":0},"qcutz":{"type":"number","default":0},"q2sigma":{"type":"number","default":0.1},"input_dft":{"type":"string","description":"Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"},"ace":{"type":"boolean","default":true,"description":"Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092"},"exx_fraction":{"type":"number","description":"Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."},"screening_parameter":{"type":"number","default":0.106,"description":"screening_parameter for HSE like hybrid functionals."},"exxdiv_treatment":{"type":"string","default":"gygi-baldereschi","enum":["gygi-baldereschi","vcut_spherical","vcut_ws","none"]},"x_gamma_extrapolation":{"type":"boolean","default":true,"description":"Specific for EXX. If .true., extrapolate the G=0 term of the potential"},"ecutvcut":{"type":"number","description":"Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors."},"nqx1":{"type":"integer","default":0,"description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx2":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx3":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"localization_thr":{"type":"number","default":0,"description":"Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation"},"Hubbard_occ":{"type":"array","items":{"type":"array","minItems":3,"maxItems":3,"items":[{"type":"integer","minimum":1},{"type":"integer","minimum":1,"maximum":3},{"type":"number"}]}},"Hubbard_alpha":{"type":"array","items":{"type":"number","default":0}},"Hubbard_beta":{"type":"array","items":{"type":"number","default":0}},"starting_ns_eigenvalue":{"type":"array","items":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"dmft":{"type":"boolean","default":false,"description":"If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types.","items":{"type":"number"}},"angle2":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only.","items":{"type":"number"}},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","maxItems":3,"minItems":3,"items":{"type":"number","default":0}},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","type":"object","additionalProperties":false,"properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","anyOf":[{"properties":{"celldm":{"type":"array","minItems":6,"maxItems":6,"items":{"type":"number"}}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"required":["ibrav","nat","ntyp","ecutwfc"],"additionalProperties":false,"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. Must be .gt. ecutwfc. Not implemented for stress calculation and for US-PP and PAW pseudopotentials."},"nr1":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr2":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr3":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr1s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr2s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr3s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nosym":{"type":"boolean","default":false},"nosym_evc":{"type":"boolean","default":false},"noinv":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of k => -k symmetry (time reversal) in k-point generation"},"no_t_rev":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of magnetic symmetry operations that consist in a rotation + time reversal."},"force_symmorphic":{"type":"boolean","default":false,"description":"if (.TRUE.) force the symmetry group to be symmorphic by disabling symmetry operations having an associated fractionary translation"},"use_all_frac":{"type":"boolean","default":false},"occupations":{"type":"string","enum":["smearing","tetrahedra","tetrahedra_lin","tetrahedra_opt","fixed","from_input"]},"one_atom_occupations":{"type":"boolean","default":false},"starting_spin_angle":{"type":"boolean","default":false},"degauss_cond":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in the conduction manifold in a two-chemical potential calculation (twochem=.true.)."},"nelec_cond":{"type":"number","default":0,"description":"Number of electrons placed in the conduction manifold in a two-chemical potential calculation (twochem=.true.). Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost."},"sci_vb":{"type":"number","default":0,"description":"Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"sci_cb":{"type":"number","default":0,"description":"Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"noncolin":{"type":"boolean","default":false,"description":"if .true. the program will perform a noncollinear calculation."},"ecfixed":{"type":"number","default":0},"qcutz":{"type":"number","default":0},"q2sigma":{"type":"number","default":0.1},"input_dft":{"type":"string","description":"Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"},"ace":{"type":"boolean","default":true,"description":"Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092"},"exx_fraction":{"type":"number","description":"Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."},"screening_parameter":{"type":"number","default":0.106,"description":"screening_parameter for HSE like hybrid functionals."},"exxdiv_treatment":{"type":"string","default":"gygi-baldereschi","enum":["gygi-baldereschi","vcut_spherical","vcut_ws","none"]},"x_gamma_extrapolation":{"type":"boolean","default":true,"description":"Specific for EXX. If .true., extrapolate the G=0 term of the potential"},"ecutvcut":{"type":"number","description":"Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors."},"nqx1":{"type":"integer","default":0,"description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx2":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx3":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"localization_thr":{"type":"number","default":0,"description":"Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation"},"Hubbard_occ":{"type":"array","items":{"type":"array","minItems":3,"maxItems":3,"items":[{"type":"integer","minimum":1},{"type":"integer","minimum":1,"maximum":3},{"type":"number"}]}},"Hubbard_alpha":{"type":"array","items":{"type":"number","default":0}},"Hubbard_beta":{"type":"array","items":{"type":"number","default":0}},"starting_ns_eigenvalue":{"type":"array","items":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"dmft":{"type":"boolean","default":false,"description":"If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types.","items":{"type":"number"}},"angle2":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only.","items":{"type":"number"}},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","maxItems":3,"minItems":3,"items":{"type":"number","default":0}},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}}},"&ELECTRONS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"electrons schema","type":"object","additionalProperties":false,"properties":{"electron_maxstep":{"type":"integer","default":100,"description":"maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops."},"exx_maxstep":{"type":"integer","default":100,"description":"maximum number of outer iterations in a scf calculation with exact exchange."},"scf_must_converge":{"type":"boolean","default":true,"description":"If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care."},"conv_thr":{"type":"number"},"adaptive_thr":{"type":"boolean","default":false,"description":"If .TRUE. this turns on the use of an adaptive conv_thr for the inner scf loops when using EXX."},"conv_thr_init":{"type":"number","description":"When adaptive_thr = .TRUE. this is the convergence threshold used for the first scf cycle."},"conv_thr_multi":{"type":"number","description":"When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: max( conv_thr, conv_thr_multi * dexx )"},"mixing_mode":{"type":"string","enum":["plain","TF","local-TF"],"default":"plain"},"mixing_beta":{"type":"number","description":"mixing factor for self-consistency"},"mixing_ndim":{"type":"integer","default":8,"description":"number of iterations used in mixing scheme"},"mixing_fixed_ns":{"type":"integer","default":0,"description":"For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term )."},"diagonalization":{"type":"string","enum":["david","cg","ppcg","paro","ParO","rmm-davidson","rmm-paro"],"default":"david"},"diago_thr_init":{"type":"number","description":"Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence)."},"diago_cg_maxiter":{"type":"integer","description":"For conjugate gradient diagonalization: max number of iterations"},"diago_ppcg_maxiter":{"type":"integer","description":"For ppcg diagonalization: max number of iterations"},"diago_david_ndim":{"type":"integer","default":2,"description":"For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_ndim":{"type":"integer","default":4,"description":"For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_conv":{"type":"boolean","default":false,"description":"If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once."},"diago_gs_nblock":{"type":"integer","default":16,"description":"For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization"},"diago_full_acc":{"type":"boolean","default":false,"description":"If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties)."},"efield":{"type":"number","description":"Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."},"efield_cart":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"efield_phase":{"type":"string","enum":["read","write","none"],"default":"none"},"startingpot":{"type":"string","enum":["atomic","file"]},"startingwfc":{"type":"string","enum":["atomic","atomic+random","random","file"],"default":"atomic+random"},"tqr":{"type":"boolean","default":false,"description":"If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"},"real_space":{"type":"boolean","default":false,"description":"If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!"}}},"&IONS":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"ions schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp","fire"],"default":"bfgs","description":"CASE: calculation == 'relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["verlet","langevin","langevin-smc"],"default":"verlet","description":"CASE: calculation == 'md'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp"],"default":"bfgs","description":"CASE: calculation == 'vc-relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["beeman"],"default":"beeman","description":"CASE: calculation == 'vc-md'"}}}],"properties":{"ion_positions":{"type":"string","enum":["default","from_input"],"default":"default"},"ion_velocities":{"type":"string","enum":["default","from_input"],"default":"default"},"pot_extrapolation":{"type":"string","enum":["none","atomic","first_order","second_order"],"default":"atomic","description":"Used to extrapolate the potential from preceding ionic steps."},"wfc_extrapolation":{"type":"string","enum":["none","first_order","second_order"],"default":"none","description":"Used to extrapolate the wavefunctions from preceding ionic steps."},"remove_rigid_rot":{"type":"boolean","default":false,"description":"This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells."},"ion_temperature":{"type":"string","enum":["rescaling","rescale-v","rescale-T","reduce-T","berendsen","andersen","svr","initial","not_controlled"],"default":"not_controlled"},"tempw":{"type":"number","description":"Starting temperature (Kelvin) in MD runs target temperature for most thermostats.","default":300},"tolp":{"type":"number","description":"Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.","default":100},"delta_t":{"type":"number","default":1},"nraise":{"type":"integer","default":1},"refold_pos":{"type":"boolean","default":false,"description":"This keyword applies only in the case of molecular dynamics or damped dynamics. If true the ions are refolded at each step into the supercell."},"upscale":{"type":"number","description":"Max reduction factor for conv_thr during structural optimization conv_thr is automatically reduced when the relaxation approaches convergence so that forces are still accurate, but conv_thr will not be reduced to less that conv_thr / upscale.","default":100},"bfgs_ndim":{"type":"integer","default":1,"description":"Number of old forces and displacements vectors used in the PULAY mixing of the residual vectors obtained on the basis of the inverse hessian matrix given by the BFGS algorithm."},"trust_radius_max":{"type":"number","description":"Maximum ionic displacement in the structural relaxation. (bfgs only)","default":0.8},"trust_radius_min":{"type":"number","description":"Minimum ionic displacement in the structural relaxation BFGS is reset when trust_radius < trust_radius_min. (bfgs only)","default":0.001},"trust_radius_ini":{"type":"number","description":"Initial ionic displacement in the structural relaxation. (bfgs only)","default":0.5},"w_1":{"type":"number","default":0.01},"w_2":{"type":"number","description":"Parameters used in line search based on the Wolfe conditions. (bfgs only)","default":0.5},"fire_alpha_init":{"type":"number","description":"Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3","default":0.2},"fire_falpha":{"type":"number","description":"Scaling of the alpha mixing parameter for steps with P > 0;","default":0.99},"fire_nmin":{"type":"integer","default":5,"description":"Minimum number of steps with P > 0 before increase of dt"},"fire_f_inc":{"type":"number","description":"Factor for increasing dt","default":1.1},"fire_f_dec":{"type":"number","description":"Factor for decreasing dt","default":0.5},"fire_dtmax":{"type":"number","description":"Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt","default":10}}},{"type":"null"}]},"&CELL":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"cell schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","sd","damp-pr","damp-w","bfgs"],"default":"bfgs","description":"CASE ( calculation == 'vc-relax' )"}}},{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","pr","w"],"description":"CASE ( calculation == 'vc-md' )"}}}],"properties":{"press":{"type":"number","description":"Target pressure [KBar] in a variable-cell md or relaxation run.","default":0},"wmass":{"type":"number","description":"Fictitious cell mass [amu] for variable-cell simulations (both 'vc-md' and 'vc-relax'). Default: 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD"},"cell_factor":{"type":"number","description":"Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation. Default: 2.0 for variable-cell calculations, 1.0 otherwise"},"press_conv_thr":{"type":"number","default":0.5,"description":"Convergence threshold on the pressure for variable cell relaxation ('vc-relax' : note that the other convergence thresholds for ionic relaxation apply as well)."},"cell_dofree":{"type":"string","enum":["all","ibrav","a","b","c","fixa","fixb","fixc","x","y","xy","xz","xyz","shape","volume","2Dxy","2Dshape","epitaxial_ab","epitaxial_ac","epitaxial_bc"],"default":"all","description":"Select which of the cell parameters should be moved"}}},{"type":"null"}]},"ATOMIC_SPECIES":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic species schema","type":"object","additionalProperties":false,"properties":{"values":{"type":"array","items":{"type":"object","additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"Mass_X":{"type":"number","description":"mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"},"PseudoPot_X":{"type":"string","description":"PseudoPot_X"}}}}}},"ATOMIC_POSITIONS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic positions schema","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1493","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom","crystal","crystal_sg"],"default":"alat"},"values":{"type":"array","items":{"type":"object","required":["x","y","z"],"additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom as specified in ATOMIC_SPECIES"},"x":{"type":"number","description":"atomic positions"},"y":{"type":"number","description":"atomic positions"},"z":{"type":"number","description":"atomic positions"},"if_pos(1)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(2)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(3)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1}}}}}},"K_POINTS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"k points schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["tpiba","automatic","crystal","gamma","tpiba_b","crystal_b","tpiba_c","crystal_c"]},"values":{"oneOf":[{"type":"array","description":"K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c","items":{"type":"object","additionalProperties":false,"properties":{"nks":{"type":"integer","description":"Number of supplied special k-points."},"xk_x":{"type":"number"},"xk_y":{"type":"number"},"xk_z":{"type":"number"},"wk":{"type":"number"}}}},{"type":"object","description":"K_POINTS automatic","additionalProperties":false,"properties":{"nk1":{"type":"integer","description":"Number of supplied special k-points."},"nk2":{"type":"integer","description":"Number of supplied special k-points."},"nk3":{"type":"integer","description":"Number of supplied special k-points."},"sk1":{"type":"integer","description":"Number of supplied special k-points."},"sk2":{"type":"integer","description":"Number of supplied special k-points."},"sk3":{"type":"integer","description":"Number of supplied special k-points."}}},{"type":"null","description":"K_POINTS gamma"}]}}},"CELL_PARAMETERS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"cell parameters schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom"],"description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"values":{"type":"object","additionalProperties":false,"properties":{"v1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"v2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"v3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}}}},"HUBBARD":{"$schema":"http://json-schema.org/draft-07/schema#","title":"hubbard schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["atomic","ortho-atomic","norm-atomic","wf","pseudo"]},"values":{"oneOf":[{"description":"IF DFT+U","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1764","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1784","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}}]}},{"description":"IF DFT+U+J","type":"array","items":{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1817","additionalProperties":false,"properties":{"paramType":{"type":"string","enum":["U","J","B","E2","E3"],"description":"character describing the type of Hubbard parameter allowed values: U, J and either B (for d-orbitals) or E2 and E3 (for f-orbitals)"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"paramValue":{"type":"number","description":"value of the J0 parameter (in eV)"}}}},{"description":"IF DFT+U+V","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1847","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1865","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1884","additionalProperties":false,"properties":{"V":{"type":"string","enum":["V"],"description":"string constant \"V\"; indicates the specs for the V parameter will be given"},"label(I)":{"type":"string","description":"label of the atom I (as defined in ATOMIC_SPECIES)"},"manifold(I)":{"type":"string","description":"specs of the manifold for atom I (e.g., 3d, 2p...)"},"label(J)":{"type":"string","description":"label of the atom J (as defined in ATOMIC_SPECIES)"},"manifold(J)":{"type":"string","description":"specs of the manifold for atom J (e.g., 3d, 2p...)"},"I":{"type":"integer","description":"index of the atom I"},"J":{"type":"integer","description":"index of the atom J"},"v_val(I,J)":{"type":"number","description":"value of the V parameter for the atom pair I,J (in eV)"}}}]}}]}}}}},{"$id":"core/abstract/2d-data","$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","required":["xDataArray","yDataSeries"],"properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"core/abstract/2d-plot","$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","required":["label"],"properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}}},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","required":["label"],"properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}}},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"core/abstract/3d-grid","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional grid schema","type":"object","required":["dimensions","shifts"],"properties":{"dimensions":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"shifts":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},{"$id":"core/abstract/3d-tensor","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional tensor schema","type":"array","minItems":3,"maxItems":3,"items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}},{"$id":"core/abstract/3d-vector-basis","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","required":["a","b","c"],"properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},{"$id":"core/abstract/point","$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},{"$id":"core/abstract/vector","$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},{"$id":"core/primitive/1d-data-series","$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}},{"$id":"core/primitive/3d-lattice","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","required":["a","b","c","alpha","beta","gamma"],"properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},{"$id":"core/primitive/array-of-3-booleans","$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"boolean"}},{"$id":"core/primitive/array-of-3-numbers","$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},{"$id":"core/primitive/array-of-ids","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},{"$id":"core/primitive/array-of-strings","$schema":"http://json-schema.org/draft-07/schema#","title":"array of strings","description":"array of strings, e.g. metadata tags","type":"array","items":{"type":"string","uniqueItems":true}},{"$id":"core/primitive/axis","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","required":["label"],"properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}}},{"$id":"core/primitive/group-info","$schema":"http://json-schema.org/draft-07/schema#","title":"Group info schema for nodes in a graph","type":"object","properties":{"groupName":{"description":"Human-readable name of group of nodes","type":"string"},"groupId":{"description":"Unique identifier of the group a node belongs to","type":"string"}}},{"$id":"core/primitive/integer-one-or-zero","$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},{"$id":"core/primitive/linked-list/base-node","$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}},{"$id":"core/primitive/linked-list/named-node","$schema":"http://json-schema.org/draft-07/schema#","title":"Named node schema","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"},"name":{"description":"entity name","type":"string"}}},{"$id":"core/primitive/linked-list/named-node-in-group","$schema":"http://json-schema.org/draft-07/schema#","title":"Named node in group schema","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"},"name":{"description":"entity name","type":"string"},"groupName":{"description":"Human-readable name of group of nodes","type":"string"},"groupId":{"description":"Unique identifier of the group a node belongs to","type":"string"}}},{"$id":"core/primitive/linked-list/node-with-type","$schema":"http://json-schema.org/draft-07/schema#","title":"Typed node schema","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"type":{"type":"string"},"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}},{"$id":"core/primitive/linked-list","$schema":"http://json-schema.org/draft-07/schema#","title":"linked list schema","type":"array","items":{"type":"object","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named node schema","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"},"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named node in group schema","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"},"name":{"description":"entity name","type":"string"},"groupName":{"description":"Human-readable name of group of nodes","type":"string"},"groupId":{"description":"Unique identifier of the group a node belongs to","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Typed node schema","type":"object","definitions":{"flowchart-id":{"required":["flowchartId"],"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}},"required":["flowchartId"],"properties":{"type":{"type":"string"},"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"},"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}}}],"uniqueItems":true}},{"$id":"core/primitive/scalar","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","required":["value"],"properties":{"value":{"type":"number"}}},{"$id":"core/primitive/slugified-entry","$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","required":["name","slug"],"properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}}},{"$id":"core/primitive/slugified-entry-or-slug","$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},{"$id":"core/primitive/string","$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","required":["value"],"properties":{"value":{"type":"string"}}},{"$id":"core/reference/exabyte","$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$id":"core/reference/experiment/condition","$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","required":["name"],"properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}}},{"$id":"core/reference/experiment/location","$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","required":["latitude","longitude"],"properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}}},{"$id":"core/reference/experiment","$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","required":["conditions","authors","title","method","timestamp"],"properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","required":["name"],"properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}}}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","required":["latitude","longitude"],"properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}}},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}}}}},{"$id":"core/reference/literature/name","$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}},{"$id":"core/reference/literature/pages","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},{"$id":"core/reference/literature","$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},{"$id":"core/reference/modeling/exabyte","$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by exabyte calculation","type":"object","required":["title","_id","owner"],"properties":{"type":{"enum":["exabyte"]},"title":{"description":"Human-readable title of the job","type":"string","maxLength":300},"_id":{"description":"job identifier","type":"string"},"owner":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}}}},{"$id":"core/reference/modeling","$schema":"http://json-schema.org/draft-07/schema#","title":"info for property obtained by modeling, only supports exabyte-originated data atm, but easily extendable","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by exabyte calculation","type":"object","properties":{"type":{"enum":["exabyte"]},"title":{"description":"Human-readable title of the job","type":"string","maxLength":300},"_id":{"description":"job identifier","type":"string"},"owner":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}}},"required":["title","_id","owner"]}]},{"$id":"core/reference","$schema":"http://json-schema.org/draft-07/schema#","title":"reference schema (using `anyOf` instead of `oneOf` below b/c current reference schemas overlap)","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for property obtained by modeling, only supports exabyte-originated data atm, but easily extendable","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by exabyte calculation","type":"object","properties":{"type":{"enum":["exabyte"]},"title":{"description":"Human-readable title of the job","type":"string","maxLength":300},"_id":{"description":"job identifier","type":"string"},"owner":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}}},"required":["title","_id","owner"]}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","required":["name"],"properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}}}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","required":["latitude","longitude"],"properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}}},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}}}},"required":["conditions","authors","title","method","timestamp"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}}]},{"$id":"core/reusable/atomic-data/per-orbital","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital","description":"Atomic properties per orbital e.g., Hubbard U parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"}}},{"$id":"core/reusable/atomic-data/per-orbital-pair","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair","description":"Atomic properties per orbital pair e.g., Hubbard V parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."}}},{"$id":"core/reusable/atomic-data/value-number","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data numeric properties","description":"Numeric value specific to atomic data","type":"object","properties":{"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}},{"$id":"core/reusable/atomic-data/value-string","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data string properties","description":"String value specific to atomic data","type":"object","properties":{"value":{"type":"string","description":"String value specific to atomic data"}}},{"$id":"core/reusable/atomic-data-per-orbital-numeric","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}},{"$id":"core/reusable/atomic-data-per-orbital-pair-numeric","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."},"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}},{"$id":"core/reusable/atomic-orbital","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}},{"$id":"core/reusable/atomic-scalars","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic scalars vectors schema","type":"array","description":"array of objects containing integer id each","items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","required":["value"],"properties":{"value":{"type":"number"}}},"id":{"description":"integer id of this entry","type":"integer"}}}},{"$id":"core/reusable/atomic-strings","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic strings vectors schema","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"value":{"type":"string"},"id":{"description":"integer id of this entry","type":"integer"}}}},{"$id":"core/reusable/atomic-vectors","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","description":"array of objects containing integer id each","items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"id":{"description":"integer id of this entry","type":"integer"}}}},{"$id":"core/reusable/band-gap","$schema":"http://json-schema.org/draft-07/schema#","title":"band gap schema","type":"object","required":["type","value"],"properties":{"kpointConduction":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"kpointValence":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"eigenvalueConduction":{"description":"eigenvalue at k-point in conduction band","type":"number"},"eigenvalueValence":{"description":"eigenvalue at k-point in valence band","type":"number"},"spin":{"type":"number"},"type":{"type":"string","enum":["direct","indirect"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},"value":{"type":"number"}}},{"$id":"core/reusable/categories","$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"core/reusable/category-path","$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},{"$id":"core/reusable/dielectric-tensor-component","$schema":"http://json-schema.org/draft-07/schema#","title":"Dielectric Tensor","type":"object","required":["part","frequencies","components"],"description":"Schema for a function of frequency yielding a nx3 matrix","properties":{"part":{"description":"Real or imaginary part of the dielectric tensor component","type":"string","enum":["real","imaginary"]},"spin":{"type":"number"},"frequencies":{"description":"Frequencies","type":"array","items":{"type":"number"}},"components":{"description":"Matrix with 3 columns, e.g. x, y, z","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}}},{"$id":"core/reusable/energy","$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","required":["name","units","value"],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"core/reusable/file-metadata","$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}},{"$id":"core/reusable/frequency-function-matrix","$schema":"http://json-schema.org/draft-07/schema#","title":"","description":"Schema for a function of frequency yielding a nx3 matrix","type":"object","properties":{"frequencies":{"description":"Frequencies","type":"array","items":{"type":"number"}},"components":{"description":"Matrix with 3 columns, e.g. x, y, z","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}}},{"$id":"reusable/material/slab/repetitions","$schema":"http://json-schema.org/draft-07/schema#","title":"Crystal Repetitions Schema","description":"Number of unit cells to repeat in each direction for a crystal structure","type":"array","minItems":3,"maxItems":3,"default":[1,1,1],"items":{"type":"integer","minimum":1}},{"$id":"reusable/material/slab/enums","$schema":"http://json-schema.org/draft-07/schema#","surfaceTypes":{"$comment":"The surface types used by passivation and surface analysis","enum":["top","bottom","both"]}},{"$id":"reusable/material/slab/miller-indices","$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","default":[0,0,1],"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},{"$id":"reusable/material/slab/termination","$schema":"http://json-schema.org/draft-07/schema#","title":"Termination Schema","description":"Defines a specific termination of a slab","type":"object","required":["chemical_elements","space_group_symmetry_label"],"properties":{"chemical_elements":{"title":"Chemical Elements","description":"Chemical elements at the termination","type":"string"},"space_group_symmetry_label":{"title":"Space Group Symmetry Label","description":"Space group symmetry designation for the termination","type":"string"}}},{"$id":"reusable/material/slab/thickness","$schema":"http://json-schema.org/draft-07/schema#","title":"Thickness Schema","description":"Number of atomic layers in a structural component","type":"integer","minimum":1,"default":1},{"$id":"reusable/material/slab/vacuum","$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},{"$id":"reusable/material/supercell_matrix_2d","$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","minItems":2,"maxItems":2,"default":[[1,0],[0,1]],"items":{"type":"array","minItems":2,"maxItems":2,"items":{"type":"integer"}}},{"$id":"reusable/material/supercell_matrix_3d","$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 3D Schema","description":"3x3 matrix of integers for transforming a unit cell into a supercell","type":"array","minItems":3,"maxItems":3,"default":[[1,0,0],[0,1,0],[0,0,1]],"items":{"type":"array","minItems":3,"maxItems":3,"items":{"type":"integer"}}},{"$id":"core/reusable/object-storage-container-data","$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},{"$id":"definitions/units","length":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"energy":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},"surface_energy":{"enum":["eV/A^2"]},"force":{"enum":["eV/bohr","eV/angstrom","rydberg/a.u.","newton","kg*m/s^2","eV/a.u."]},"volume":{"enum":["cm^3","angstrom^3"]},"numberDensity":{"enum":["1/angstrom^3"]},"density":{"enum":["g/cm^3"]},"frequency":{"enum":["cm-1","THz","meV"]},"pressure":{"enum":["kbar","pa"]},"phononDOS":{"enum":["states/cm-1","states/THz","states/meV"]},"electronicDOS":{"enum":["states/unitcell"]},"magnetic":{"enum":["uB"]},"chargeDensity":{"enum":["e/A"]},"spectralIntensity":{"enum":["(debye/angstrom)^2","km/mol","m/mol","a.u."]}},{"$id":"element","$schema":"http://json-schema.org/draft-07/schema#","title":"element schema","type":"object","properties":{"symbol":{"description":"Element symbol.","type":"string"},"properties":{"type":"array","description":"list of elemental properties","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic radius","description":"atomic radius","type":"object","required":["value"],"properties":{"name":{"enum":["atomic_radius"]},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"electronegativity","description":"electronegativity for the element (Pauling scale)","type":"object","required":["value"],"properties":{"name":{"enum":["electronegativity"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"ionization potential","description":"ionization potential for the element","type":"object","required":["value"],"properties":{"name":{"enum":["ionization_potential"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},"value":{"type":"number"}}}]}}}},{"$id":"in-memory-entity/base","$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}},{"$id":"in-memory-entity/defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"Defaultable in-memory entity schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"in-memory-entity/has-consistency-check-has-metadata-named-defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"has consistency check has metadata named defaultable in-memory entity schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}}}},{"$id":"in-memory-entity/named","$schema":"http://json-schema.org/draft-07/schema#","title":"Named in-memory entity schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"}}},{"$id":"in-memory-entity/named-defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"in-memory-entity/named-defaultable-has-metadata","$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},{"$id":"in-memory-entity/named-defaultable-runtime-items","$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},{"$id":"job/base","$schema":"http://json-schema.org/draft-07/schema#","title":"job base schema","type":"object","required":["status","compute","_project"],"properties":{"rmsId":{"description":"Identity used to track jobs originated from command-line","type":"string"},"status":{"description":"job status","enum":["pre-submission","queued","submitted","active","finished","terminate-queued","terminated","error","deleted","timeout"]},"startTime":{"description":"Approximate start time of the job. e.g. within 10 min","type":"string"},"workDir":{"description":"The path to the working directory of this job, when the job originates from command-line","type":"string"},"compute":{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","required":["queue","nodes","ppn","timeLimit"],"properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","default":{},"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}}},"_project":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},"_material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},"parent":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},"runtimeContext":{"description":"Context variables that the job will have access to at runtime","type":"object"},"scopeTrack":{"description":"history of the workflow scope on each update","type":"array","items":{"type":"object","properties":{"repetition":{"type":"number"},"scope":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow scope schema","type":"object","required":["global","local"],"properties":{"global":{"type":"object","additionalProperties":true},"local":{"type":"object","additionalProperties":true}}}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},{"$id":"job/compute","$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","required":["queue","nodes","ppn","timeLimit"],"properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","default":{},"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}}},{"$id":"job","$schema":"http://json-schema.org/draft-07/schema#","title":"job schema","type":"object","required":["_project","compute","status","workflow"],"properties":{"workflow":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow schema","type":"object","required":["units","subworkflows"],"properties":{"subworkflows":{"description":"Array of subworkflows. Subworkflow can be an instance of workflow to allow for nesting","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Subworkflow","type":"object","required":["application","model","name","units"],"properties":{"units":{"description":"Contains the Units of the subworkflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]}},"model":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","required":["type","subtype","method"],"additionalProperties":true,"properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}}}},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"isDraft":{"description":"Defines whether to store the results/properties extracted in this unit to properties collection","type":"boolean","default":false},"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","default":{},"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}}}},"units":{"description":"Contains the Units of the Workflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","required":["flowchartId","input","type","workflowId"],"additionalProperties":true,"properties":{"type":{"enum":["map"],"description":"type of the unit","type":"string"},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","required":["target"],"properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","required":["type","flowchartId"],"additionalProperties":true,"properties":{"type":{"enum":["subworkflow"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]}},"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"rmsId":{"description":"Identity used to track jobs originated from command-line","type":"string"},"status":{"description":"job status","enum":["pre-submission","queued","submitted","active","finished","terminate-queued","terminated","error","deleted","timeout"]},"startTime":{"description":"Approximate start time of the job. e.g. within 10 min","type":"string"},"workDir":{"description":"The path to the working directory of this job, when the job originates from command-line","type":"string"},"compute":{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","required":["queue","nodes","ppn","timeLimit"],"properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","default":{},"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}}},"_project":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},"_material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},"parent":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},"runtimeContext":{"description":"Context variables that the job will have access to at runtime","type":"object"},"scopeTrack":{"description":"history of the workflow scope on each update","type":"array","items":{"type":"object","properties":{"repetition":{"type":"number"},"scope":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow scope schema","type":"object","required":["global","local"],"properties":{"global":{"type":"object","additionalProperties":true},"local":{"type":"object","additionalProperties":true}}}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},{"$id":"material/builders/base/selector-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Base Selector Parameters Schema","description":"Base parameters for all builder selectors","type":"object","properties":{"default_index":{"description":"Default index for the selector","type":"integer","minimum":0,"default":0}}},{"$id":"material/builders/defects/point-defect-builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Point Defect Builder Parameters Schema","description":"Parameters for the point defect builder","type":"object","properties":{"center_defect":{"description":"Whether to center the defect","type":"boolean","default":false}}},{"$id":"material/builders/defects/slab-defect-builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Defect Builder Parameters Schema","description":"Parameters for the slab defect builder","type":"object","properties":{"auto_add_vacuum":{"description":"Whether to automatically add vacuum","type":"boolean","default":true},"vacuum_thickness":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5}}},{"$id":"material/builders/multi-material/interfaces/slab-grain-boundary-builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Grain Boundary Builder Parameters Schema","description":"Parameters for the slab grain boundary builder","type":"object","properties":{"strain_matching_parameters":{"$schema":"http://json-schema.org/draft-07/schema#","title":"ZSL Strain Matching Parameters Schema","description":"Parameters for ZSL strain matching","$comment":"Described in https://pymatgen.org/pymatgen.analysis.interfaces.html#pymatgen.analysis.interfaces.zsl.ZSLGenerator","type":"object","properties":{"max_area":{"description":"Maximum area for strain matching","type":"number","default":50},"max_area_ratio_tol":{"description":"Maximum area ratio tolerance","type":"number","default":0.09},"max_length_tol":{"description":"Maximum length tolerance","type":"number","default":0.03},"max_angle_tol":{"description":"Maximum angle tolerance","type":"number","default":0.01}}},"default_index":{"description":"Default index for the selector","type":"integer","minimum":0,"default":0}}},{"$id":"material/builders/multi-material/interfaces/surface-grain-boundary-builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Surface Grain Boundary Builder Parameters Schema","description":"Parameters for creating a grain boundary between two surface phases","type":"object","properties":{"edge_inclusion_tolerance":{"description":"The tolerance to include atoms on the edge of each phase, in angstroms","type":"number","default":1},"distance_tolerance":{"description":"The distance tolerance to remove atoms that are too close, in angstroms","type":"number","default":1},"max_supercell_matrix_int":{"description":"The maximum integer for the transformation matrices. If not provided, it will be determined based on the target angle and the lattice vectors automatically.","type":["integer","null"],"default":null},"limit_max_int":{"description":"The limit for the maximum integer for the transformation matrices when searching","type":["integer","null"],"default":42},"angle_tolerance":{"description":"The tolerance for the angle between the commensurate lattices and the target angle, in degrees.","type":"number","default":0.1},"return_first_match":{"description":"Whether to return the first match or all matches.","type":"boolean","default":false}}},{"$id":"material/builders/defects/voronoi-interstitial-point-defect-builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Voronoi Interstitial Point Defect Builder Parameters Schema","description":"Parameters for the Voronoi interstitial point defect builder","#comment":"According to https://github.com/materialsproject/pymatgen-analysis-defects/blob/e2cb285de8be07b38912ae1782285ef1f463a9a9/pymatgen/analysis/defects/generators.py#L343","type":"object","properties":{"clustering_tol":{"description":"Clustering tolerance for merging interstitial sites","type":"number","default":0.5},"min_dist":{"description":"Minimum distance between interstitial and nearest atom","type":"number","default":0.9},"ltol":{"description":"Tolerance for lattice matching","type":"number","default":0.2},"stol":{"description":"Tolerance for structure matching","type":"number","default":0.3},"angle_tol":{"description":"Angle tolerance for structure matching","type":"number","default":5}}},{"$id":"material/builders/multi-material/interfaces/simple/builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Simple Interface Builder Parameters Schema","description":"Parameters for the simple interface builder","type":"object","properties":{"scale_film":{"description":"Whether to scale the film to match the substrate","type":"boolean","default":true},"create_slabs":{"description":"Whether to create slabs from the configurations or use the bulk","type":"boolean","default":true}}},{"$id":"material/builders/multi-material/interfaces/strain-matching/builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Strain Matching Interface Builder Parameters Schema","description":"Parameters for the strain matching interface builder","type":"object","properties":{"strain_matching_parameters":{"description":"Parameters for strain matching","type":["object","null"],"default":null}}},{"$id":"material/builders/multi-material/interfaces/strain-matching/zsl-strain-matching-interface-builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"ZSL Strain Matching Interface Builder Parameters Schema","description":"Parameters for the ZSL strain matching interface builder","type":"object","properties":{"strain_matching_parameters":{"$schema":"http://json-schema.org/draft-07/schema#","title":"ZSL Strain Matching Parameters Schema","description":"Parameters for ZSL strain matching","$comment":"Described in https://pymatgen.org/pymatgen.analysis.interfaces.html#pymatgen.analysis.interfaces.zsl.ZSLGenerator","type":"object","properties":{"max_area":{"description":"Maximum area for strain matching","type":"number","default":50},"max_area_ratio_tol":{"description":"Maximum area ratio tolerance","type":"number","default":0.09},"max_length_tol":{"description":"Maximum length tolerance","type":"number","default":0.03},"max_angle_tol":{"description":"Maximum angle tolerance","type":"number","default":0.01}}}}},{"$id":"material/builders/multi-material/interfaces/strain-matching/zsl-strain-matching-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"ZSL Strain Matching Parameters Schema","description":"Parameters for ZSL strain matching","$comment":"Described in https://pymatgen.org/pymatgen.analysis.interfaces.html#pymatgen.analysis.interfaces.zsl.ZSLGenerator","type":"object","properties":{"max_area":{"description":"Maximum area for strain matching","type":"number","default":50},"max_area_ratio_tol":{"description":"Maximum area ratio tolerance","type":"number","default":0.09},"max_length_tol":{"description":"Maximum length tolerance","type":"number","default":0.03},"max_angle_tol":{"description":"Maximum angle tolerance","type":"number","default":0.01}}},{"$id":"material/builders/multi-material/interfaces/twisted/commensurate-lattice-twisted-interface-builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Commensurate Lattice Twisted Interface Builder Parameters Schema","description":"Parameters for the commensurate lattice interface builder","type":"object","properties":{"max_supercell_matrix_int":{"description":"The maximum integer for the transformation matrices. If not provided, it will be determined based on the target angle and the lattice vectors automatically.","type":["integer","null"],"default":null},"limit_max_int":{"description":"The limit for the maximum integer for the transformation matrices when searching","type":["integer","null"],"default":42},"angle_tolerance":{"description":"The tolerance for the angle between the commensurate lattices and the target angle, in degrees.","type":"number","default":0.1},"return_first_match":{"description":"Whether to return the first match or all matches.","type":"boolean","default":false}}},{"$id":"material/builders/passivation/coordination-based/builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Coordination Based Passivation Builder Parameters Schema","description":"Parameters for the CoordinationPassivationBuilder","type":"object","properties":{"coordination_threshold":{"description":"The coordination number threshold for an atom to be considered undercoordinated","type":"integer","default":3},"bonds_to_passivate":{"description":"The maximum number of bonds to passivate for each undercoordinated atom","type":"integer","default":1},"symmetry_tolerance":{"description":"The tolerance for symmetry comparison of vectors for bonds","type":"number","default":0.1},"shadowing_radius":{"description":"Radius around each surface atom to exclude underlying atoms from passivation","type":"number","default":2.5},"depth":{"description":"Depth from the topmost (or bottommost) atom into the material to consider for passivation, accounting for features like islands, adatoms, and terraces","type":"number","default":5}}},{"$id":"material/builders/passivation/surface/builder_parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Surface Passivation Builder Parameters Schema","description":"Parameters for the SurfacePassivationBuilder, defining how atoms near the surface are detected and passivated","type":"object","properties":{"shadowing_radius":{"description":"Radius around each surface atom to exclude underlying atoms from passivation","type":"number","default":2.5},"depth":{"description":"Depth from the topmost (or bottommost) atom into the material to consider for passivation, accounting for features like islands, adatoms, and terraces","type":"number","default":5}}},{"$id":"material/builders/single-material/two-dimensional/slab/pymatgen-slab-generator-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Pymatgen Slab Generator Parameters Schema","description":"Parameters for the Pymatgen slab generator. https://github.com/materialsproject/pymatgen/blob/585bb673c4aa222669c4b0d72ffeec3dbf092630/pymatgen/core/surface.py#L1187","type":"object","properties":{"min_vacuum_size":{"description":"Minimum size of the vacuum in layers or angstroms","type":["integer","number"],"minimum":0,"default":1},"in_unit_planes":{"description":"Whether to cleave in unit planes","type":"boolean","default":true},"reorient_lattice":{"description":"Whether to reorient the lattice","type":"boolean","default":true},"symmetrize":{"description":"Whether to symmetrize the slab","type":"boolean","default":true}}},{"$id":"material/builders/single-material/two-dimensional/slab/selector-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Selector Parameters Schema","description":"Parameters for slab selection","type":"object","properties":{"termination":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Termination Schema","description":"Defines a specific termination of a slab","type":"object","required":["chemical_elements","space_group_symmetry_label"],"properties":{"chemical_elements":{"title":"Chemical Elements","description":"Chemical elements at the termination","type":"string"},"space_group_symmetry_label":{"title":"Space Group Symmetry Label","description":"Space group symmetry designation for the termination","type":"string"}}}}},{"$id":"material/consistency-check","$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}},{"$id":"material/conventional","$schema":"http://json-schema.org/draft-07/schema#","title":"material conventional schema","type":"object","properties":{"conventional":{"type":"object"}}},{"$id":"material","$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},{"$id":"materials-category/defects/base-defect-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Base Defect Configuration Schema","description":"Base configuration for all defect types","type":"object","required":["crystal"],"properties":{"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}}},{"$id":"materials-category/defects/enums","$schema":"http://json-schema.org/draft-07/schema#","atomPlacementMethod":{"enum":["coordinate","closest_site","equidistant","crystal_site","voronoi_site"]},"pointDefectType":{"enum":["vacancy","substitution","interstitial","adatom"]},"slabDefectType":{"enum":["island","terrace"]},"complexDefectType":{"enum":["pair"]},"coordinatesShape":{"enum":["sphere","cylinder","rectangle","triangular_prism"]}},{"$id":"materials-category/defects/one-dimensional/surface-grain-boundary-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Surface Grain Boundary Configuration Schema","description":"Configuration for creating a surface grain boundary","type":"object","required":["film"],"properties":{"gap":{"description":"The gap between the two phases","type":"number","default":0},"xy_supercell_matrix":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","minItems":2,"maxItems":2,"default":[[1,0],[0,1]],"items":{"type":"array","minItems":2,"maxItems":2,"items":{"type":"integer"}}},"film":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"substrate":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"twist_angle":{"description":"Twist angle in degrees","type":"number","default":0},"distance_z":{"description":"Vertical distance between layers in Angstroms","type":"number","minimum":0,"default":3},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5}}},{"$id":"materials-category/defects/one-dimensional/terrace-slab-defect-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Terrace Slab Defect Configuration Schema","description":"Configuration for a terrace defect on a slab surface","type":"object","required":["crystal"],"properties":{"defect_type":{"const":"terrace"},"cut_direction":{"description":"Direction of the cut as lattice vector","type":"array","minItems":3,"maxItems":3,"default":[1,0,0],"items":{"type":"integer"}},"pivot_coordinate":{"description":"Pivot coordinate where the cut plane passes through","type":"array","minItems":3,"maxItems":3,"default":[0.5,0.5,0.5],"items":{"type":"number"}},"use_cartesian_coordinates":{"description":"Whether to use Cartesian coordinates","type":"boolean","default":false},"rotate_to_match_pbc":{"description":"Whether to rotate the slab to match periodic boundary conditions","type":"boolean","default":true},"number_of_added_layers":{"description":"Number of layers to add to the slab","type":["integer","number"],"minimum":0,"default":1},"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}}},{"$id":"materials-category/defects/slab-defect-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Defect Configuration Schema","description":"Base configuration for defects in slab structures","type":"object","required":["crystal"],"properties":{"number_of_added_layers":{"description":"Number of layers to add to the slab","type":["integer","number"],"minimum":0,"default":1},"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}}},{"$id":"materials-category/defects/one-dimensional/island-slab-defect-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Island Slab Defect Configuration Schema","description":"Configuration for an island defect on a slab surface","type":"object","required":["crystal"],"properties":{"defect_type":{"const":"island"},"condition":{"description":"Spatial condition defining the shape of the island","type":"object","required":["shape"],"properties":{"shape":{"enum":["sphere","cylinder","rectangle","triangular_prism"]},"center_position":{"description":"Center position for symmetric shapes","type":"array","minItems":2,"maxItems":3,"items":{"type":"number"}},"radius":{"description":"Radius for circular shapes","type":"number","minimum":0},"min_z":{"description":"Minimum z-coordinate in Angstroms","type":"number"},"max_z":{"description":"Maximum z-coordinate in Angstroms","type":"number"},"min_coordinate":{"description":"Minimum coordinates for box shapes","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"max_coordinate":{"description":"Maximum coordinates for box shapes","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"position_on_surface_1":{"description":"First vertex for triangular prism","type":"array","minItems":2,"maxItems":2,"items":{"type":"number"}},"position_on_surface_2":{"description":"Second vertex for triangular prism","type":"array","minItems":2,"maxItems":2,"items":{"type":"number"}},"position_on_surface_3":{"description":"Third vertex for triangular prism","type":"array","minItems":2,"maxItems":2,"items":{"type":"number"}}}},"number_of_added_layers":{"description":"Number of layers to add to the slab","type":["integer","number"],"minimum":0,"default":1},"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}}},{"$id":"materials-category/defects/two-dimensional/slab-grain-boundary-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Grain Boundary Configuration Schema","description":"Configuration for a grain boundary between two phases with different surfaces facing each other","type":"object","required":["phase_1_configuration","phase_2_configuration","phase_1_termination","phase_2_termination","slab_configuration"],"properties":{"phase_1_configuration":{"$schema":"http://json-schema.org/draft-07/schema#","title":"SlabConfiguration Schema","description":"Configuration for creating a slab from a bulk material","type":"object","required":["bulk"],"properties":{"bulk":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"miller_indices":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","default":[0,0,1],"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"thickness":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Thickness Schema","description":"Number of atomic layers in a structural component","type":"integer","minimum":1,"default":1},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"xy_supercell_matrix":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","minItems":2,"maxItems":2,"default":[[1,0],[0,1]],"items":{"type":"array","minItems":2,"maxItems":2,"items":{"type":"integer"}}},"use_conventional_cell":{"title":"Use Conventional Cell","description":"Whether to use conventional cell","type":"boolean","default":true},"use_orthogonal_z":{"title":"Use Orthogonal Z","description":"Whether to make z-axis orthogonal","type":"boolean","default":false},"make_primitive":{"title":"Make Primitive","description":"Whether to make the slab primitive","type":"boolean","default":false}}},"phase_2_configuration":{"$schema":"http://json-schema.org/draft-07/schema#","title":"SlabConfiguration Schema","description":"Configuration for creating a slab from a bulk material","type":"object","required":["bulk"],"properties":{"bulk":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"miller_indices":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","default":[0,0,1],"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"thickness":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Thickness Schema","description":"Number of atomic layers in a structural component","type":"integer","minimum":1,"default":1},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"xy_supercell_matrix":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","minItems":2,"maxItems":2,"default":[[1,0],[0,1]],"items":{"type":"array","minItems":2,"maxItems":2,"items":{"type":"integer"}}},"use_conventional_cell":{"title":"Use Conventional Cell","description":"Whether to use conventional cell","type":"boolean","default":true},"use_orthogonal_z":{"title":"Use Orthogonal Z","description":"Whether to make z-axis orthogonal","type":"boolean","default":false},"make_primitive":{"title":"Make Primitive","description":"Whether to make the slab primitive","type":"boolean","default":false}}},"phase_1_termination":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Termination Schema","description":"Defines a specific termination of a slab","type":"object","required":["chemical_elements","space_group_symmetry_label"],"properties":{"chemical_elements":{"title":"Chemical Elements","description":"Chemical elements at the termination","type":"string"},"space_group_symmetry_label":{"title":"Space Group Symmetry Label","description":"Space group symmetry designation for the termination","type":"string"}}},"phase_2_termination":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Termination Schema","description":"Defines a specific termination of a slab","type":"object","required":["chemical_elements","space_group_symmetry_label"],"properties":{"chemical_elements":{"title":"Chemical Elements","description":"Chemical elements at the termination","type":"string"},"space_group_symmetry_label":{"title":"Space Group Symmetry Label","description":"Space group symmetry designation for the termination","type":"string"}}},"gap":{"description":"The gap between the two phases, in Angstroms","type":"number","default":3},"slab_configuration":{"$schema":"http://json-schema.org/draft-07/schema#","title":"SlabConfiguration Schema","description":"Configuration for creating a slab from a bulk material","type":"object","required":["bulk"],"properties":{"bulk":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"miller_indices":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","default":[0,0,1],"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"thickness":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Thickness Schema","description":"Number of atomic layers in a structural component","type":"integer","minimum":1,"default":1},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"xy_supercell_matrix":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","minItems":2,"maxItems":2,"default":[[1,0],[0,1]],"items":{"type":"array","minItems":2,"maxItems":2,"items":{"type":"integer"}}},"use_conventional_cell":{"title":"Use Conventional Cell","description":"Whether to use conventional cell","type":"boolean","default":true},"use_orthogonal_z":{"title":"Use Orthogonal Z","description":"Whether to make z-axis orthogonal","type":"boolean","default":false},"make_primitive":{"title":"Make Primitive","description":"Whether to make the slab primitive","type":"boolean","default":false}}},"slab_termination":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Termination Schema","description":"Defines a specific termination of a slab","type":"object","required":["chemical_elements","space_group_symmetry_label"],"properties":{"chemical_elements":{"title":"Chemical Elements","description":"Chemical elements at the termination","type":"string"},"space_group_symmetry_label":{"title":"Space Group Symmetry Label","description":"Space group symmetry designation for the termination","type":"string"}}}}},{"$id":"materials-category/defects/zero-dimensional/adatom-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Adatom Configuration Schema","description":"Base configuration for adatom defects on a surface","type":"object","required":["chemical_element","crystal","distance_z","position_on_surface"],"properties":{"defect_type":{"const":"adatom"},"position_on_surface":{"description":"Position on the surface in 2D crystal coordinates","type":"array","minItems":2,"maxItems":2,"items":{"type":"number"}},"distance_z":{"description":"Distance from the surface in Angstroms","type":"number","minimum":0},"chemical_element":{"description":"Chemical element of the adatom","type":"string"},"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}}},{"$id":"materials-category/defects/zero-dimensional/defect-pair-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Point Defect Pair Configuration Schema","description":"Configuration for a pair of point defects","type":"object","required":["crystal","primary_defect_configuration","secondary_defect_configuration"],"properties":{"defect_type":{"enum":["pair"]},"primary_defect_configuration":{"description":"Configuration for the first defect","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Point Defect Configuration Schema","description":"Configuration for point defects in a crystal","type":"object","required":["coordinate","crystal","defect_type"],"properties":{"defect_type":{"enum":["vacancy","substitution","interstitial","adatom"]},"coordinate":{"description":"The crystal coordinate of the defect","type":"array","minItems":3,"maxItems":3,"default":[0,0,0],"items":{"type":"number"}},"chemical_element":{"description":"The chemical element for substitution or interstitial defects","type":"string"},"use_cartesian_coordinates":{"description":"Whether coordinates are in cartesian rather than fractional coordinates","type":"boolean","default":false},"placement_method":{"enum":["coordinate","closest_site","equidistant","crystal_site","voronoi_site"]},"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Adatom Configuration Schema","description":"Base configuration for adatom defects on a surface","type":"object","required":["chemical_element","crystal","distance_z","position_on_surface"],"properties":{"defect_type":{"const":"adatom"},"position_on_surface":{"description":"Position on the surface in 2D crystal coordinates","type":"array","minItems":2,"maxItems":2,"items":{"type":"number"}},"distance_z":{"description":"Distance from the surface in Angstroms","type":"number","minimum":0},"chemical_element":{"description":"Chemical element of the adatom","type":"string"},"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}}}]},"secondary_defect_configuration":{"description":"Configuration for the second defect","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Point Defect Configuration Schema","description":"Configuration for point defects in a crystal","type":"object","required":["coordinate","crystal","defect_type"],"properties":{"defect_type":{"enum":["vacancy","substitution","interstitial","adatom"]},"coordinate":{"description":"The crystal coordinate of the defect","type":"array","minItems":3,"maxItems":3,"default":[0,0,0],"items":{"type":"number"}},"chemical_element":{"description":"The chemical element for substitution or interstitial defects","type":"string"},"use_cartesian_coordinates":{"description":"Whether coordinates are in cartesian rather than fractional coordinates","type":"boolean","default":false},"placement_method":{"enum":["coordinate","closest_site","equidistant","crystal_site","voronoi_site"]},"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Adatom Configuration Schema","description":"Base configuration for adatom defects on a surface","type":"object","required":["chemical_element","crystal","distance_z","position_on_surface"],"properties":{"defect_type":{"const":"adatom"},"position_on_surface":{"description":"Position on the surface in 2D crystal coordinates","type":"array","minItems":2,"maxItems":2,"items":{"type":"number"}},"distance_z":{"description":"Distance from the surface in Angstroms","type":"number","minimum":0},"chemical_element":{"description":"Chemical element of the adatom","type":"string"},"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}}}]},"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}}},{"$id":"materials-category/defects/zero-dimensional/point-defect-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Point Defect Configuration Schema","description":"Configuration for point defects in a crystal","type":"object","required":["coordinate","crystal","defect_type"],"properties":{"defect_type":{"enum":["vacancy","substitution","interstitial","adatom"]},"coordinate":{"description":"The crystal coordinate of the defect","type":"array","minItems":3,"maxItems":3,"default":[0,0,0],"items":{"type":"number"}},"chemical_element":{"description":"The chemical element for substitution or interstitial defects","type":"string"},"use_cartesian_coordinates":{"description":"Whether coordinates are in cartesian rather than fractional coordinates","type":"boolean","default":false},"placement_method":{"enum":["coordinate","closest_site","equidistant","crystal_site","voronoi_site"]},"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}}},{"$id":"materials-category/defects/zero-dimensional/slab-point-defect-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Point Defect Configuration Schema","description":"Configuration for point defects on a slab surface","type":"object","required":["coordinate","crystal","defect_type","distance_z","position_on_surface"],"properties":{"position_on_surface":{"description":"Position on the slab surface in 2D crystal coordinates","type":"array","minItems":2,"maxItems":2,"items":{"type":"number"}},"distance_z":{"description":"Distance from the surface in Angstroms","type":"number","minimum":0},"number_of_added_layers":{"description":"Number of layers to add to the slab","type":["integer","number"],"minimum":0,"default":1},"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"defect_type":{"enum":["vacancy","substitution","interstitial","adatom"]},"coordinate":{"description":"The crystal coordinate of the defect","type":"array","minItems":3,"maxItems":3,"default":[0,0,0],"items":{"type":"number"}},"chemical_element":{"description":"The chemical element for substitution or interstitial defects","type":"string"},"use_cartesian_coordinates":{"description":"Whether coordinates are in cartesian rather than fractional coordinates","type":"boolean","default":false},"placement_method":{"enum":["coordinate","closest_site","equidistant","crystal_site","voronoi_site"]}}},{"$id":"materials-category/multi-material/interfaces/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Interface Configuration Schema","description":"Configuration for an interface between two slabs","type":"object","required":["film_configuration","substrate_configuration","film_termination","substrate_termination"],"properties":{"film_configuration":{"$schema":"http://json-schema.org/draft-07/schema#","title":"SlabConfiguration Schema","description":"Configuration for creating a slab from a bulk material","type":"object","required":["bulk"],"properties":{"bulk":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"miller_indices":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","default":[0,0,1],"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"thickness":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Thickness Schema","description":"Number of atomic layers in a structural component","type":"integer","minimum":1,"default":1},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"xy_supercell_matrix":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","minItems":2,"maxItems":2,"default":[[1,0],[0,1]],"items":{"type":"array","minItems":2,"maxItems":2,"items":{"type":"integer"}}},"use_conventional_cell":{"title":"Use Conventional Cell","description":"Whether to use conventional cell","type":"boolean","default":true},"use_orthogonal_z":{"title":"Use Orthogonal Z","description":"Whether to make z-axis orthogonal","type":"boolean","default":false},"make_primitive":{"title":"Make Primitive","description":"Whether to make the slab primitive","type":"boolean","default":false}}},"substrate_configuration":{"$schema":"http://json-schema.org/draft-07/schema#","title":"SlabConfiguration Schema","description":"Configuration for creating a slab from a bulk material","type":"object","required":["bulk"],"properties":{"bulk":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"miller_indices":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","default":[0,0,1],"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"thickness":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Thickness Schema","description":"Number of atomic layers in a structural component","type":"integer","minimum":1,"default":1},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"xy_supercell_matrix":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","minItems":2,"maxItems":2,"default":[[1,0],[0,1]],"items":{"type":"array","minItems":2,"maxItems":2,"items":{"type":"integer"}}},"use_conventional_cell":{"title":"Use Conventional Cell","description":"Whether to use conventional cell","type":"boolean","default":true},"use_orthogonal_z":{"title":"Use Orthogonal Z","description":"Whether to make z-axis orthogonal","type":"boolean","default":false},"make_primitive":{"title":"Make Primitive","description":"Whether to make the slab primitive","type":"boolean","default":false}}},"film_termination":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Termination Schema","description":"Defines a specific termination of a slab","type":"object","required":["chemical_elements","space_group_symmetry_label"],"properties":{"chemical_elements":{"title":"Chemical Elements","description":"Chemical elements at the termination","type":"string"},"space_group_symmetry_label":{"title":"Space Group Symmetry Label","description":"Space group symmetry designation for the termination","type":"string"}}},"substrate_termination":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Termination Schema","description":"Defines a specific termination of a slab","type":"object","required":["chemical_elements","space_group_symmetry_label"],"properties":{"chemical_elements":{"title":"Chemical Elements","description":"Chemical elements at the termination","type":"string"},"space_group_symmetry_label":{"title":"Space Group Symmetry Label","description":"Space group symmetry designation for the termination","type":"string"}}},"distance_z":{"description":"The distance between the film and substrate in Angstroms","type":"number","minimum":0,"default":3},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5}}},{"$id":"materials-category/multi-material/interfaces/nanoribbon/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"NanoRibbon Twisted Interface Configuration Schema","description":"Configuration for creating a twisted interface between two nanoribbons","type":"object","required":["film"],"properties":{"ribbon_width":{"description":"Width of the nanoribbon in unit cells","type":"integer","minimum":1,"default":1},"ribbon_length":{"description":"Length of the nanoribbon in unit cells","type":"integer","minimum":1,"default":1},"vacuum_x":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"vacuum_y":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"film":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"substrate":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"twist_angle":{"description":"Twist angle in degrees","type":"number","default":0},"distance_z":{"description":"Vertical distance between layers in Angstroms","type":"number","minimum":0,"default":3},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5}}},{"$id":"materials-category/multi-material/interfaces/twisted/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Twisted Interface Configuration Schema","description":"Configuration for creating a twisted interface between two layers","type":"object","required":["film"],"properties":{"film":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"substrate":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"twist_angle":{"description":"Twist angle in degrees","type":"number","default":0},"distance_z":{"description":"Vertical distance between layers in Angstroms","type":"number","minimum":0,"default":3},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5}}},{"$id":"materials-category/defects/two-dimensional/passivation-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Passivation Configuration Schema","description":"Configuration for passivating a slab surface","type":"object","required":["slab"],"properties":{"slab":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"passivant":{"description":"The passivating element","type":"string","default":"H"},"bond_length":{"description":"The bond length between surface atoms and passivants","type":"number","minimum":0,"default":1},"surface":{"$comment":"The surface types used by passivation and surface analysis","enum":["top","bottom","both"]}}},{"$id":"materials-category/perturbation/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Perturbation Configuration Schema","description":"Configuration for applying geometric perturbation to a material","definitions":{"perturbationFunctionHolder":{"title":"Perturbation Function Holder","description":"Holds a mathematical function for geometric perturbation","type":"object","required":["type","function","variables"],"properties":{"type":{"description":"The type of function holder","type":"string","const":"PerturbationFunctionHolder"},"function":{"description":"String representation of the mathematical function","type":"string"},"variables":{"description":"List of variable names used in the function","type":"array","default":["x","y","z"],"items":{"type":"string"}}}},"sineWavePerturbationFunctionHolder":{"title":"Sine Wave Perturbation Function Holder","description":"Holds a sine wave function for geometric perturbation","type":"object","required":["type","function","variables"],"properties":{"type":{"description":"The type of function holder","type":"string","const":"SineWavePerturbationFunctionHolder"},"amplitude":{"description":"Amplitude of the sine wave","type":"number","default":0.05},"wavelength":{"description":"Wavelength of the sine wave","type":"number","default":1},"phase":{"description":"Phase of the sine wave","type":"number","default":0},"axis":{"description":"The axis along which the sine wave is applied","type":"string","enum":["x","y","z"],"default":"x"},"function":{"description":"String representation of the mathematical function","type":"string"},"variables":{"description":"List of variable names used in the function","type":"array","default":["x","y","z"],"items":{"type":"string"}}}}},"type":"object","required":["material","perturbation_function"],"properties":{"material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"perturbation_function":{"description":"The perturbation function to apply","oneOf":[{"title":"Perturbation Function Holder","description":"Holds a mathematical function for geometric perturbation","type":"object","required":["type","function","variables"],"properties":{"type":{"description":"The type of function holder","type":"string","const":"PerturbationFunctionHolder"},"function":{"description":"String representation of the mathematical function","type":"string"},"variables":{"description":"List of variable names used in the function","type":"array","default":["x","y","z"],"items":{"type":"string"}}}},{"title":"Sine Wave Perturbation Function Holder","description":"Holds a sine wave function for geometric perturbation","type":"object","required":["type","function","variables"],"properties":{"type":{"description":"The type of function holder","type":"string","const":"SineWavePerturbationFunctionHolder"},"amplitude":{"description":"Amplitude of the sine wave","type":"number","default":0.05},"wavelength":{"description":"Wavelength of the sine wave","type":"number","default":1},"phase":{"description":"Phase of the sine wave","type":"number","default":0},"axis":{"description":"The axis along which the sine wave is applied","type":"string","enum":["x","y","z"],"default":"x"},"function":{"description":"String representation of the mathematical function","type":"string"},"variables":{"description":"List of variable names used in the function","type":"array","default":["x","y","z"],"items":{"type":"string"}}}}]},"use_cartesian_coordinates":{"description":"Whether to use cartesian coordinates for perturbation","type":"boolean","default":true}}},{"$id":"materials-category/single-material/two-dimensional/slab/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"SlabConfiguration Schema","description":"Configuration for creating a slab from a bulk material","type":"object","required":["bulk"],"properties":{"bulk":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"miller_indices":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","default":[0,0,1],"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"thickness":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Thickness Schema","description":"Number of atomic layers in a structural component","type":"integer","minimum":1,"default":1},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"xy_supercell_matrix":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","minItems":2,"maxItems":2,"default":[[1,0],[0,1]],"items":{"type":"array","minItems":2,"maxItems":2,"items":{"type":"integer"}}},"use_conventional_cell":{"title":"Use Conventional Cell","description":"Whether to use conventional cell","type":"boolean","default":true},"use_orthogonal_z":{"title":"Use Orthogonal Z","description":"Whether to make z-axis orthogonal","type":"boolean","default":false},"make_primitive":{"title":"Make Primitive","description":"Whether to make the slab primitive","type":"boolean","default":false}}},{"$id":"materials-category/single-material/zero-dimensional/nanoparticle/ase-based/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"ASE-Based Nanoparticle Configuration Schema","description":"Configuration for nanoparticles created using ASE constructors","type":"object","required":["material","shape"],"properties":{"shape":{"description":"Enum for supported nanoparticle shapes","type":"string","enum":["icosahedron","octahedron","decahedron","simple_cubic","face_centered_cubic","body_centered_cubic","hexagonal_closed_packed","wulff_construction"]},"parameters":{"description":"Shape-specific parameters to pass to the ASE constructor","type":"object","additionalProperties":true},"material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"vacuum_padding":{"description":"Vacuum padding around the nanoparticle in Angstroms","type":"number","minimum":0,"default":10}}},{"$id":"materials-category/single-material/zero-dimensional/nanoparticle/base-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Base Nanoparticle Configuration Schema","description":"Base configuration for all nanoparticle types","type":"object","required":["material"],"properties":{"material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"vacuum_padding":{"description":"Vacuum padding around the nanoparticle in Angstroms","type":"number","minimum":0,"default":10}}},{"$id":"materials-category/single-material/zero-dimensional/nanoparticle/slab-based/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Slab-Based Nanoparticle Configuration Schema","description":"Configuration for nanoparticles created by filtering slabs","type":"object","required":["material"],"properties":{"supercell_size":{"description":"Size of the supercell in the xy-plane","type":"integer","minimum":1,"default":1},"orientation_z":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","default":[0,0,1],"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"vacuum_padding":{"description":"Vacuum padding around the nanoparticle in Angstroms","type":"number","minimum":0,"default":10}}},{"$id":"materials-category/single-material/zero-dimensional/nanoparticle/sphere-based/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Sphere Slab-Based Nanoparticle Configuration Schema","description":"Configuration for spherical nanoparticles created from slabs","type":"object","required":["material"],"properties":{"radius":{"description":"Radius of the spherical nanoparticle in Angstroms","type":"number","minimum":0,"default":5},"supercell_size":{"description":"Size of the supercell in the xy-plane","type":"integer","minimum":1,"default":1},"orientation_z":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","default":[0,0,1],"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"vacuum_padding":{"description":"Vacuum padding around the nanoparticle in Angstroms","type":"number","minimum":0,"default":10}}},{"$id":"materials-category/single-material/zero-dimensional/nanoribbon/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"NanoRibbon Configuration Schema","description":"Configuration for building a nanoribbon from a material","type":"object","required":["material","width","length"],"properties":{"material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","required":["basis","lattice"],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},"width":{"description":"The width of the nanoribbon in number of unit cells","type":"integer","minimum":1},"length":{"description":"The length of the nanoribbon in number of unit cells","type":"integer","minimum":1},"vacuum_width":{"description":"The width of the vacuum region in number of unit cells","type":"integer","minimum":0,"default":3},"vacuum_length":{"description":"The length of the vacuum region in number of unit cells","type":"integer","minimum":0,"default":0},"edge_type":{"description":"Enum for nanoribbon edge types","type":"string","enum":["zigzag","armchair"],"default":"zigzag"}}},{"$id":"method/categorized-method","$schema":"http://json-schema.org/draft-07/schema#","title":"categorized method","type":"object","required":["units"],"properties":{"units":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"method/method-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"MethodParameters","oneOf":[{"type":"object","properties":{"basisSlug":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]}}},{"type":"object","properties":{"basisSlug":{"enum":["3-21G","6-31G","6-311G"]}}},{"type":"object","properties":{"basisSlug":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}}}]},{"$id":"method/unit-method","$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"method","$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}},{"$id":"methods-category/mathematical/diff/enum-options","finiteDifference":{"enum":["fd"]}},{"$id":"methods-category/mathematical/diff/fd","$schema":"http://json-schema.org/draft-07/schema#","title":"Finite difference method category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["fd"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/diff","$schema":"http://json-schema.org/draft-07/schema#","title":"Numerical differentiation category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/discr/enum-options","meshing":{"enum":["mesh"]}},{"$id":"methods-category/mathematical/discr/mesh/enum-options","hybridMesh":{"enum":["hybrid"]},"unstructuredMesh":{"enum":["nstruct"]},"structuredMesh":{"enum":["struct"]}},{"$id":"methods-category/mathematical/discr/mesh/hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid meshing category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["hybrid"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["mesh"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["discr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/discr/mesh/nstruct","$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category nstruct schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["nstruct"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["mesh"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["discr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/discr/mesh/struct/cartesian","$schema":"http://json-schema.org/draft-07/schema#","title":"Cartesian grid schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["cartesian"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["struct"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["mesh"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["discr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/discr/mesh/struct/enum-options","cartesian":{"enum":["cartesian"]}},{"$id":"methods-category/mathematical/discr/mesh/struct","$schema":"http://json-schema.org/draft-07/schema#","title":"Structured meshing category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["struct"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["mesh"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["discr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/discr/mesh","$schema":"http://json-schema.org/draft-07/schema#","title":"Meshing method category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["mesh"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["discr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/discr","$schema":"http://json-schema.org/draft-07/schema#","title":"Discretization category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["discr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/enum-options","differentiation":{"enum":["diff"]},"discretization":{"enum":["discr"]},"functionApproximation":{"enum":["fapprx"]},"integration":{"enum":["intgr"]},"linearAlgebra":{"enum":["linalg"]},"optimization":{"enum":["opt"]},"regressionTypes":{"enum":["linear","kernel_ridge"]},"regressionSubtypes":{"enum":["least_squares","ridge"]}},{"$id":"methods-category/mathematical/fapprx/basisexp","$schema":"http://json-schema.org/draft-07/schema#","title":"Basis expansion category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["basisExp"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["fapprx"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/fapprx/enum-options","basisExpansion":{"enum":["basisExp"]},"interpolation":{"enum":["ipol"]}},{"$id":"methods-category/mathematical/fapprx/ipol/enum-options","linear":{"enum":["lin"]},"polynomial":{"enum":["poly"]},"spline":{"enum":["spline"]}},{"$id":"methods-category/mathematical/fapprx/ipol/lin","$schema":"http://json-schema.org/draft-07/schema#","title":"Linear interpolation category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["lin"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["ipol"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["fapprx"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/fapprx/ipol/poly","$schema":"http://json-schema.org/draft-07/schema#","title":"Polynomial interpolation category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["poly"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["ipol"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["fapprx"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/fapprx/ipol/spline","$schema":"http://json-schema.org/draft-07/schema#","title":"Spline interpolation category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["spline"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["ipol"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["fapprx"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/fapprx/ipol","$schema":"http://json-schema.org/draft-07/schema#","title":"Interpolation category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["ipol"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["fapprx"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/fapprx","$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category fapprx schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["fapprx"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/analytic/enum-options","volume":{"enum":["volume"]},"volumeSubtypes":{"enum":["sphere","cube","rect-prism","tri-prism","cylinder","cone","tetrahedron","sq-pyr"]}},{"$id":"methods-category/mathematical/intgr/analytic/volume","$schema":"http://json-schema.org/draft-07/schema#","title":"Analytic volume integral category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["volume"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["sphere","cube","rect-prism","tri-prism","cylinder","cone","tetrahedron","sq-pyr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["analytic"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/analytic","$schema":"http://json-schema.org/draft-07/schema#","title":"Analytic integral category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["analytic"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/diffeq/enum-options","firstOrder":{"enum":["order1"]},"secondOrder":{"enum":["order2"]}},{"$id":"methods-category/mathematical/intgr/diffeq/order1","$schema":"http://json-schema.org/draft-07/schema#","description":"Categories for the numerical integration of differential equations","type":"object","title":"Order1 schema","properties":{"tier3":{"enum":["order1"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diffeq"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/diffeq/order2","$schema":"http://json-schema.org/draft-07/schema#","description":"Categories for the numerical integration of differential equations","type":"object","title":"Order2 schema","properties":{"tier3":{"enum":["order2"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diffeq"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/diffeq","$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical integration of differential equations schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["diffeq"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/enum-options","analytic":{"enum":["analytic"]},"differentialEquation":{"enum":["diffeq"]},"numericalQuadrature":{"enum":["numquad"]},"transformation":{"enum":["transf"]}},{"$id":"methods-category/mathematical/intgr/numquad/enum-options","gaussQuadrature":{"enum":["gauss"]},"newtonCotes":{"enum":["newcot"]}},{"$id":"methods-category/mathematical/intgr/numquad/gauss","$schema":"http://json-schema.org/draft-07/schema#","title":"Gaussian quadrature rules schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["gauss"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["numquad"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/numquad/newcot","$schema":"http://json-schema.org/draft-07/schema#","title":"Newton-Cotes quadrature rules schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["newcot"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["numquad"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/numquad","$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical quadrature schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["numquad"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/transf/enum-options","fourierTransformation":{"enum":["fourier"]}},{"$id":"methods-category/mathematical/intgr/transf/fourier","$schema":"http://json-schema.org/draft-07/schema#","description":"Fourier transform methods","title":"Fourier transform methods schema","type":"object","properties":{"type":{"enum":["fourier"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["transf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr/transf","$schema":"http://json-schema.org/draft-07/schema#","description":"Integral transform methods","title":"Integral transform methods schema","type":"object","properties":{"tier2":{"enum":["transf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/intgr","$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["intgr"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/linalg/dcomp","$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix decomposition methods schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["dcomp"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["linalg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/linalg/diag/davidson","$schema":"http://json-schema.org/draft-07/schema#","title":"Davidson diagonalization method schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["davidson"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diag"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["linalg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/linalg/diag/enum-options","davidson":{"enum":["davidson"]}},{"$id":"methods-category/mathematical/linalg/diag","$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix diagonalization methods schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["diag"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["linalg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/linalg/enum-options","decomposition":{"enum":["dcomp"]},"diagonalization":{"enum":["diag"]},"linearTransformation":{"enum":["lintra"]},"matrixFunction":{"enum":["matf"]}},{"$id":"methods-category/mathematical/linalg/lintra","$schema":"http://json-schema.org/draft-07/schema#","title":"Linear transformation methods schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["lintra"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["linalg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/linalg/matf","$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix function methods schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["matf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["linalg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/linalg","$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["linalg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/diff/bracket","$schema":"http://json-schema.org/draft-07/schema#","title":"Bracket algorithms for the optimization of differentiable functions schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["bracket"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/diff/enum-options","bracketing":{"enum":["bracket"]},"localDescent":{"enum":["local"]},"firstOrder":{"enum":["order1"]},"secondOrder":{"enum":["order2"]},"nOrder":{"enum":["ordern"]}},{"$id":"methods-category/mathematical/opt/diff/local","$schema":"http://json-schema.org/draft-07/schema#","title":"Local descent methods for the optimization of differentiable functions schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["local"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/diff/order1","$schema":"http://json-schema.org/draft-07/schema#","title":"First order algorithms for the optimization of differentiable functions schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["order1"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/diff/order2","$schema":"http://json-schema.org/draft-07/schema#","title":"Second order algorithms for the optimization of differentiable functions schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["order2"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/diff/ordern/cg","$schema":"http://json-schema.org/draft-07/schema#","title":"Conjugate gradient method schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["cg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["ordern"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/diff/ordern/enum-options","conjugateGradient":{"enum":["cg"]}},{"$id":"methods-category/mathematical/opt/diff/ordern","$schema":"http://json-schema.org/draft-07/schema#","title":"Mixed order and higher order algorithms for the optimization of differentiable functions schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["ordern"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/diff","$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/enum-options","differentiable":{"enum":["diff"]},"nonDifferentiable":{"enum":["ndiff"]},"rootFinding":{"enum":["root"]}},{"$id":"methods-category/mathematical/opt/ndiff/direct","$schema":"http://json-schema.org/draft-07/schema#","title":"Direct algorithms for the optimization of non-differentiable functions category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["direct"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["ndiff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/ndiff/enum-options","direct":{"enum":["direct"]},"population":{"enum":["pop"]},"stochastic":{"enum":["stoch"]}},{"$id":"methods-category/mathematical/opt/ndiff/pop","$schema":"http://json-schema.org/draft-07/schema#","title":"Population algorithms for the optmization of non-differentiable functions category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["pop"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["ndiff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/ndiff/stoch","$schema":"http://json-schema.org/draft-07/schema#","title":"Stochastic algorithms for the optmization of non-differentiable functions category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["stoch"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["ndiff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/ndiff","$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for non-differentiable functions category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["ndiff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/root/bracket","$schema":"http://json-schema.org/draft-07/schema#","title":"Bracketing method for finding roots category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["bracket"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["root"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/root/enum-options","iterative":{"enum":["iterative"]},"bracketing":{"enum":["bracket"]}},{"$id":"methods-category/mathematical/opt/root/iter","$schema":"http://json-schema.org/draft-07/schema#","title":"Iterative method for root finding category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["iterative"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["root"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt/root","$schema":"http://json-schema.org/draft-07/schema#","title":"Root finding category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["root"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/opt","$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/mathematical/regression","$schema":"http://json-schema.org/draft-07/schema#","title":"linear methods category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["linear","kernel_ridge"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["least_squares","ridge"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/enum-options","quantumMechanical":{"enum":["qm"]}},{"$id":"methods-category/physical/qm/enum-options","wavefunction":{"enum":["wf"]}},{"$id":"methods-category/physical/qm/wf/ao/dunning","$schema":"http://json-schema.org/draft-07/schema#","title":"Dunning correlation-consistent basis set category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["dunning"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ao"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf/ao/other","$schema":"http://json-schema.org/draft-07/schema#","title":"Other (neither Pople nor Dunning) basis set category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["other"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ao"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf/ao/pople","$schema":"http://json-schema.org/draft-07/schema#","title":"Pople basis set category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["pople"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ao"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf/ao","$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["ao"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["pople","dunning","other"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf/enum-options","planewave":{"enum":["pw"]},"atomicOrbital":{"enum":["ao"]},"wavelet":{"enum":["wvl"]},"smearing":{"enum":["smearing"]},"tetrahedron":{"enum":["tetrahedron"]},"pseudization":{"enum":["psp"]},"pseudoSubtypes":{"enum":["us","nc","nc-fr","paw","coulomb"]},"smearingSubtypes":{"enum":["gaussian","marzari-vanderbilt","methfessel-paxton","fermi-dirac"]},"tetrahedronSubtypes":{"enum":["linear","optimized","bloechl"]},"aoTypes":{"enum":["pople","dunning","other"]}},{"$id":"methods-category/physical/qm/wf/psp","$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["psp"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["us","nc","nc-fr","paw","coulomb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf/pw","$schema":"http://json-schema.org/draft-07/schema#","title":"Plane wave catgeory schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["pw"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf/smearing","$schema":"http://json-schema.org/draft-07/schema#","title":"Smearing methods category schema","description":"Approximating Heaviside step function with smooth function","type":"object","properties":{"type":{"enum":["smearing"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["gaussian","marzari-vanderbilt","methfessel-paxton","fermi-dirac"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf/tetrahedron","$schema":"http://json-schema.org/draft-07/schema#","title":"Tetrahedron method for Brillouin zone integration category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["tetrahedron"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["linear","optimized","bloechl"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm/wf","$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-category/physical/qm","$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"methods-directory/legacy/localorbital","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method localorbital","type":"object","required":["type","subtype"],"properties":{"type":{"enum":["localorbital"],"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"enum":["pople"],"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}},{"$id":"methods-directory/legacy/pseudopotential","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method pseudopotential","type":"object","required":["type","subtype"],"properties":{"type":{"enum":["pseudopotential"],"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"enum":["paw","nc","us","any"],"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}},{"$id":"methods-directory/legacy/regression","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method regression","type":"object","required":["data","precision","subtype","type"],"properties":{"type":{"enum":["linear","kernel_ridge"],"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"enum":["least_squares","ridge"],"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision","type":"object","description":"Object showing the actual possible precision based on theory and implementation","properties":{"perProperty":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","required":["trainingError"],"properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}}}}}},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression data","type":"object","description":"additional data specific to method, eg. array of pseudopotentials","properties":{"perProperty":{"type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}},"required":["intercept","perFeature"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}},"required":["xFit","dualCoefficients","perFeature"]}]}},"dataSet":{"$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","required":["exabyteIds"],"properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}}}}}}},{"$id":"methods-directory/legacy/unknown","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method unknown","type":"object","required":["type","subtype"],"properties":{"type":{"enum":["unknown"],"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"enum":["unknown"],"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}},{"$id":"methods-directory/mathematical/cg","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit method conjugate gradient","description":"conjugate gradient method schema","type":"object","required":["categories"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Conjugate gradient method schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["cg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["ordern"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diff"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["opt"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/mathematical/davidson","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit method davidson schema","description":"Davidson diagonalization method","type":"object","required":["categories"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Davidson diagonalization method schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["davidson"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["diag"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["linalg"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/mathematical/regression/data","$schema":"http://json-schema.org/draft-07/schema#","title":"regression data","type":"object","properties":{"perProperty":{"type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}},"required":["intercept","perFeature"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}},"required":["xFit","dualCoefficients","perFeature"]}]}},"dataSet":{"$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","required":["exabyteIds"],"properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}}}}},{"$id":"methods-directory/mathematical/regression/dataset","$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","required":["exabyteIds"],"properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}}},{"$id":"methods-directory/mathematical/regression/kernel-ridge/data-per-property","$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","required":["xFit","dualCoefficients","perFeature"],"properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}}},{"$id":"methods-directory/mathematical/regression/linear/data-per-property","$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","required":["intercept","perFeature"],"properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}}},{"$id":"methods-directory/mathematical/regression/per-feature-item","$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}},{"$id":"methods-directory/mathematical/regression/precision","$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision","type":"object","properties":{"perProperty":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","required":["trainingError"],"properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}}}}}},{"$id":"methods-directory/mathematical/regression/precision-per-property","$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","required":["trainingError"],"properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}}},{"$id":"methods-directory/mathematical/regression","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method regression","type":"object","required":["categories","precision","data"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear methods category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["linear","kernel_ridge"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["least_squares","ridge"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"precision":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision","type":"object","description":"Object showing the actual possible precision based on theory and implementation","properties":{"perProperty":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","required":["trainingError"],"properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}}}}}},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression data","type":"object","properties":{"perProperty":{"type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}},"required":["intercept","perFeature"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","required":["name"],"properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}}}}},"required":["xFit","dualCoefficients","perFeature"]}]}},"dataSet":{"$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","required":["exabyteIds"],"properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}}}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/physical/ao/dunning","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method ao dunning","description":"Dunning correlation-consistent basis set unit method","type":"object","required":["categories"],"definitions":{"ao-basis-dunning":{"type":"object","properties":{"basisSlug":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]}}}},"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dunning correlation-consistent basis set category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["dunning"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ao"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Instructive parameters defining the method","properties":{"basisSlug":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]}}},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/physical/ao/enum-options","popleAoBasis":{"enum":["3-21G","6-31G","6-311G"]},"dunningAoBasis":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]},"otherAoBasis":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}},{"$id":"methods-directory/physical/ao/other","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method ao other","description":"Other (neither Pople nor Dunning) basis set unit method","type":"object","required":["categories"],"definitions":{"ao-basis-other":{"type":"object","properties":{"basisSlug":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}}}},"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Other (neither Pople nor Dunning) basis set category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["other"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ao"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Instructive parameters defining the method","properties":{"basisSlug":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}}},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/physical/ao/pople","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method ao pople","description":"Pople basis set unit method","type":"object","required":["categories"],"definitions":{"ao-basis-pople":{"type":"object","properties":{"basisSlug":{"enum":["3-21G","6-31G","6-311G"]}}}},"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Pople basis set category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["pople"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ao"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Instructive parameters defining the method","properties":{"basisSlug":{"enum":["3-21G","6-31G","6-311G"]}}},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/physical/psp/file","$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential file","type":"object","properties":{"slug":{"enum":["pseudopotential"]},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"File data item","type":"object","required":["element","type","exchangeCorrelation","source","path","apps"],"properties":{"element":{"type":"string","description":"chemical element"},"hash":{"type":"string","description":"MD5 hash of the pseudopotential file"},"type":{"enum":["us","nc","nc-fr","paw","coulomb"]},"source":{"type":"string","description":"explains where this came from"},"version":{"type":"string","description":"explains the version of where this came from"},"exchangeCorrelation":{"type":"object","properties":{"approximation":{"description":"DFT approximation","type":"string"},"functional":{"description":"Exchange correlation functional","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},"valenceConfiguration":{"type":"array","description":"contains pseudo orbital information, including orbital names and occupations","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}}},"path":{"type":"string","description":"location of the pseudopotential file on filesystem"},"apps":{"type":"array","description":"The names of the simulation engines that can use this pseudopotential, e.g. espresso","items":{"type":"string"}},"filename":{"type":"string","description":"filename of pseudopotential file on filesystem"},"name":{"type":"string","description":"name of the data category","enum":["pseudopotential"]}}},"source":{"type":"object","description":"TODO: remove in the future","properties":{"info":{"type":"object"},"type":{"type":"string"}}}}},{"$id":"methods-directory/physical/psp/file-data-item","$schema":"http://json-schema.org/draft-07/schema#","title":"File data item","type":"object","required":["element","type","exchangeCorrelation","source","path","apps"],"properties":{"element":{"type":"string","description":"chemical element"},"hash":{"type":"string","description":"MD5 hash of the pseudopotential file"},"type":{"enum":["us","nc","nc-fr","paw","coulomb"]},"source":{"type":"string","description":"explains where this came from"},"version":{"type":"string","description":"explains the version of where this came from"},"exchangeCorrelation":{"type":"object","properties":{"approximation":{"description":"DFT approximation","type":"string"},"functional":{"description":"Exchange correlation functional","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},"valenceConfiguration":{"type":"array","description":"contains pseudo orbital information, including orbital names and occupations","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}}},"path":{"type":"string","description":"location of the pseudopotential file on filesystem"},"apps":{"type":"array","description":"The names of the simulation engines that can use this pseudopotential, e.g. espresso","items":{"type":"string"}},"filename":{"type":"string","description":"filename of pseudopotential file on filesystem"},"name":{"type":"string","description":"name of the data category","enum":["pseudopotential"]}}},{"$id":"methods-directory/physical/psp","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method pseudopotential","description":"Core-valence separation by means of pseudopotentials (effective potential)","type":"object","required":["categories"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["psp"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["us","nc","nc-fr","paw","coulomb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"data":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential file","type":"object","properties":{"slug":{"enum":["pseudopotential"]},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"File data item","type":"object","required":["element","type","exchangeCorrelation","source","path","apps"],"properties":{"element":{"type":"string","description":"chemical element"},"hash":{"type":"string","description":"MD5 hash of the pseudopotential file"},"type":{"enum":["us","nc","nc-fr","paw","coulomb"]},"source":{"type":"string","description":"explains where this came from"},"version":{"type":"string","description":"explains the version of where this came from"},"exchangeCorrelation":{"type":"object","properties":{"approximation":{"description":"DFT approximation","type":"string"},"functional":{"description":"Exchange correlation functional","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},"valenceConfiguration":{"type":"array","description":"contains pseudo orbital information, including orbital names and occupations","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}}},"path":{"type":"string","description":"location of the pseudopotential file on filesystem"},"apps":{"type":"array","description":"The names of the simulation engines that can use this pseudopotential, e.g. espresso","items":{"type":"string"}},"filename":{"type":"string","description":"filename of pseudopotential file on filesystem"},"name":{"type":"string","description":"name of the data category","enum":["pseudopotential"]}}},"source":{"type":"object","description":"TODO: remove in the future","properties":{"info":{"type":"object"},"type":{"type":"string"}}}}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/physical/pw","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method plane wave","description":"Approximating the electronic wave function with a plane wave basis","type":"object","required":["categories"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Plane wave catgeory schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["pw"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/physical/smearing","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method smearing","description":"Approximating Heaviside step function with smooth function","type":"object","required":["categories"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Smearing methods category schema","description":"Approximating Heaviside step function with smooth function","type":"object","properties":{"type":{"enum":["smearing"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["gaussian","marzari-vanderbilt","methfessel-paxton","fermi-dirac"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"methods-directory/physical/tetrahedron","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method tetrahedron","type":"object","required":["categories"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Tetrahedron method for Brillouin zone integration category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["tetrahedron"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["linear","optimized","bloechl"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["wf"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"model/categorized-model","$schema":"http://json-schema.org/draft-07/schema#","title":"categorized model","type":"object","required":["categories","method","parameters"],"properties":{"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized method","type":"object","required":["units"],"properties":{"units":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"model/mixins/dft/double-hybrid-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"Double hybrid functional mixin","type":"object","properties":{"functional":{"enum":["b2plyp"]}}},{"$id":"model/mixins/dft/enum-options","lda":{"enum":["pz"]},"gga":{"enum":["pbe","pbesol"]},"mgga":{"enum":["scan"]},"hybrid":{"enum":["hse06","b3lyp"]},"doubleHybrid":{"enum":["b2plyp"]}},{"$id":"model/mixins/dft/gga-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","additionalProperties":true,"properties":{"functional":{"enum":["pbe","pbesol"]}}},{"$id":"model/mixins/dft/hybrid-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid functional mixin","type":"object","properties":{"functional":{"enum":["hse06","b3lyp"]}}},{"$id":"model/mixins/dft/lda-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","additionalProperties":true,"properties":{"functional":{"enum":["pz"]}}},{"$id":"model/mixins/dft/mgga-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","additionalProperties":true,"properties":{"functional":{"enum":["scan"]}}},{"$id":"model/mixins/dispersion-correction","$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$id":"model/mixins/enum-options","spinPolarization":{"enum":["collinear","non-collinear"]},"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]},"hubbardType":{"enum":["u"]}},{"$id":"model/mixins/hubbard","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}},{"$id":"model/mixins/spin-orbit-coupling","$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","additionalProperties":true,"properties":{"spinOrbitCoupling":{"type":"boolean"}}},{"$id":"model/mixins/spin-polarization","$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","additionalProperties":true,"properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}}},{"$id":"model/model-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"ModelParameters","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","properties":{"functional":{"enum":["pz"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","properties":{"functional":{"enum":["pbe","pbesol"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","properties":{"functional":{"enum":["scan"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid functional mixin","type":"object","properties":{"functional":{"enum":["hse06","b3lyp"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Double hybrid functional mixin","type":"object","properties":{"functional":{"enum":["b2plyp"]}}}],"additionalProperties":true,"properties":{"hubbardType":{"enum":["u"]},"spinPolarization":{"enum":["collinear","non-collinear"]},"spinOrbitCoupling":{"type":"boolean"},"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$id":"model/model-without-method","$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"model","$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","required":["type","subtype","method"],"additionalProperties":true,"properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}}}},{"$id":"models-category/enum-options","physicsBased":{"enum":["pb"]},"statistical":{"enum":["st"]}},{"$id":"models-category/pb/enum-options","quantumMechanical":{"enum":["qm"]}},{"$id":"models-category/pb/qm/abin/enum-options","gwApproximation":{"enum":["gw"]},"gwSubtypes":{"enum":["g0w0","evgw0","evgw"]}},{"$id":"models-category/pb/qm/abin/gw","$schema":"http://json-schema.org/draft-07/schema#","title":"GW category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["gw"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["g0w0","evgw0","evgw"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["abin"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/abin","$schema":"http://json-schema.org/draft-07/schema#","title":"Ab initio category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["abin"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/dft/enum-options","kohnSham":{"enum":["ksdft"]}},{"$id":"models-category/pb/qm/dft/ksdft/double-hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT double hybrid functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["double-hybrid"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/dft/ksdft/enum-options","localDensityApproximation":{"enum":["lda"]},"generalizedGradientApproximation":{"enum":["gga"]},"metaGGA":{"enum":["mgga"]},"hybrid":{"enum":["hybrid"]},"doubleHybrid":{"enum":["double-hybrid"]}},{"$id":"models-category/pb/qm/dft/ksdft/gga","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT GGA functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["gga"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/dft/ksdft/hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT hybrid functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["hybrid"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/dft/ksdft/lda","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT LDA functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["lda"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/dft/ksdft/mgga","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT meta-GGA functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["mgga"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/dft/ksdft","$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/dft","$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm/enum-options","abInitio":{"enum":["abin"]},"densityFunctional":{"enum":["dft"]},"semiEmpirical":{"enum":["semp"]}},{"$id":"models-category/pb/qm/semp","$schema":"http://json-schema.org/draft-07/schema#","title":"Semi-empirical category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["semp"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb/qm","$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/pb","$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/st/det/enum-options","machineLearning":{"enum":["ml"]}},{"$id":"models-category/st/det/ml/enum-options","regression":{"enum":["re"]}},{"$id":"models-category/st/det/ml/re","$schema":"http://json-schema.org/draft-07/schema#","title":"regression model category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["re"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["ml"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["det"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["st"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/st/det/ml","$schema":"http://json-schema.org/draft-07/schema#","title":"machine learning model category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier3":{"enum":["ml"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["det"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["st"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/st/det","$schema":"http://json-schema.org/draft-07/schema#","title":"deterministic model category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier2":{"enum":["det"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["st"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-category/st/enum-options","deterministic":{"enum":["det"]}},{"$id":"models-category/st","$schema":"http://json-schema.org/draft-07/schema#","title":"statistical model category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"tier1":{"enum":["st"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"models-directory/double-hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"model double hybrid functional","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT double hybrid functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["double-hybrid"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Double hybrid functional mixin","type":"object","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true}],"description":"Model parameters defined in-place or via model mixins","properties":{"functional":{"enum":["b2plyp"]}}},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"models-directory/gga","$schema":"http://json-schema.org/draft-07/schema#","title":"model generalized gradient approximation","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT GGA functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["gga"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}],"description":"Model parameters defined in-place or via model mixins","additionalProperties":true,"properties":{"functional":{"enum":["pbe","pbesol"]}}},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"models-directory/gw","$schema":"http://json-schema.org/draft-07/schema#","title":"model gw approximation","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"GW category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["gw"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"enum":["g0w0","evgw0","evgw"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["abin"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","properties":{"functional":{"enum":["pz"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","properties":{"functional":{"enum":["pbe","pbesol"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","properties":{"functional":{"enum":["scan"]}},"additionalProperties":true}],"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true}],"description":"Model parameters defined in-place or via model mixins","properties":{"require":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"models-directory/hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"model hybrid functional","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT hybrid functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["hybrid"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid functional mixin","type":"object","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}],"description":"Model parameters defined in-place or via model mixins","properties":{"functional":{"enum":["hse06","b3lyp"]}}},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"models-directory/lda","$schema":"http://json-schema.org/draft-07/schema#","title":"model local density approximation","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT LDA functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["lda"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}],"description":"Model parameters defined in-place or via model mixins","additionalProperties":true,"properties":{"functional":{"enum":["pz"]}}},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"models-directory/legacy/dft","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy model density functional theory","type":"object","definitions":{"lda":{"properties":{"subtype":{"enum":["lda"]},"functional":{"enum":["pz","pw","vwn","other"]}}},"gga":{"properties":{"subtype":{"enum":["gga"]},"functional":{"enum":["pbe","pbesol","pw91","other"]}}},"hybrid":{"properties":{"subtype":{"enum":["hybrid"]},"functional":{"enum":["b3lyp","hse06"]}}}},"required":["type","subtype","method"],"oneOf":[{"properties":{"subtype":{"enum":["lda"]},"functional":{"enum":["pz","pw","vwn","other"]}}},{"properties":{"subtype":{"enum":["gga"]},"functional":{"enum":["pbe","pbesol","pw91","other"]}}},{"properties":{"subtype":{"enum":["hybrid"]},"functional":{"enum":["b3lyp","hse06"]}}}],"additionalProperties":true,"properties":{"type":{"enum":["dft"],"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}}}},{"$id":"models-directory/legacy/ml","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy model regression","type":"object","required":["type","subtype","method"],"additionalProperties":true,"properties":{"type":{"enum":["ml"],"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"enum":["re"],"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}}}},{"$id":"models-directory/legacy/unknown","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy model unknown","type":"object","required":["type","subtype","method"],"additionalProperties":true,"properties":{"type":{"enum":["unknown"],"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"enum":["unknown"],"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}}}},{"$id":"models-directory/mgga","$schema":"http://json-schema.org/draft-07/schema#","title":"model meta generalized gradient approximation","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT meta-GGA functional category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"subtype":{"enum":["mgga"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"enum":["ksdft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["dft"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["qm"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["pb"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}],"description":"Model parameters defined in-place or via model mixins","additionalProperties":true,"properties":{"functional":{"enum":["scan"]}}},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"models-directory/re","$schema":"http://json-schema.org/draft-07/schema#","title":"model regression","description":"machine learning model type/subtype schema","type":"object","required":["categories","parameters"],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression model category schema","type":"object","description":"Used to categorize entities such as models and methods","properties":{"type":{"enum":["re"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"enum":["ml"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"enum":["det"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier1":{"enum":["st"],"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}},"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"project","$schema":"http://json-schema.org/draft-07/schema#","title":"project schema","type":"object","properties":{"gid":{"description":"project GID","type":"number"},"clusterBasedChargeRates":{"description":"charge rates info for project","type":"array","items":{"type":"object","properties":{"rate":{"type":"number"},"timestamp":{"type":"number"},"hostname":{"type":"string"}}}},"isExternal":{"type":"boolean","default":false},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},{"$id":"properties-directory/derived-properties","$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},{"$id":"properties-directory/electronic-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"electronic configuration schema","type":"object","properties":{"charge":{"description":"total charge of the molecular system","type":"integer"},"multiplicity":{"description":"calculated as 2S+1, with S is the total spin angular momentum","type":"integer"}}},{"$id":"properties-directory/elemental/atomic-radius","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic radius","description":"atomic radius","type":"object","required":["value"],"properties":{"name":{"enum":["atomic_radius"]},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"value":{"type":"number"}}},{"$id":"properties-directory/elemental/electronegativity","$schema":"http://json-schema.org/draft-07/schema#","title":"electronegativity","description":"electronegativity for the element (Pauling scale)","type":"object","required":["value"],"properties":{"name":{"enum":["electronegativity"]},"value":{"type":"number"}}},{"$id":"properties-directory/elemental/ionization-potential","$schema":"http://json-schema.org/draft-07/schema#","title":"ionization potential","description":"ionization potential for the element","type":"object","required":["value"],"properties":{"name":{"enum":["ionization_potential"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},"value":{"type":"number"}}},{"$id":"properties-directory/non-scalar/average-potential-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"average potential profile schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","required":["label"],"properties":{"label":{"enum":["z coordinate"],"description":"label of an axis object","type":"string"},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"],"description":"units for an axis","type":"string"}}},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","required":["label"],"properties":{"label":{"enum":["energy"],"description":"label of an axis object","type":"string"},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"],"description":"units for an axis","type":"string"}}},"name":{"enum":["average_potential_profile"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/band-gaps","$schema":"http://json-schema.org/draft-07/schema#","title":"band gaps schema","description":"contains band gap values","type":"object","required":["name"],"properties":{"name":{"enum":["band_gaps"]},"values":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"band gap schema","type":"object","required":["type","value"],"properties":{"kpointConduction":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"kpointValence":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"eigenvalueConduction":{"description":"eigenvalue at k-point in conduction band","type":"number"},"eigenvalueValence":{"description":"eigenvalue at k-point in valence band","type":"number"},"spin":{"type":"number"},"type":{"type":"string","enum":["direct","indirect"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},"value":{"type":"number"}}}},"eigenvalues":{"type":"array","items":{"type":"object","properties":{"kpoint":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"weight":{"type":"number"},"eigenvalues":{"type":"array","items":{"type":"object","properties":{"spin":{"type":"number"},"energies":{"type":"array"},"occupations":{"type":"array"}}}}}}}}},{"$id":"properties-directory/non-scalar/band-structure","$schema":"http://json-schema.org/draft-07/schema#","title":"band structure schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["kpoints"],"description":"label of an axis object","type":"string"},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"],"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["energy"],"description":"label of an axis object","type":"string"},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"],"description":"units for an axis","type":"string"}}},"name":{"enum":["band_structure"]},"spin":{"description":"spin of each band","type":"array","items":{"type":"number","enum":[0.5,-0.5]}},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/charge-density-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"charge density profile schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["z coordinate"],"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["charge density"],"description":"label of an axis object","type":"string"},"units":{"enum":["e/A"],"description":"units for an axis","type":"string"}}},"name":{"enum":["charge_density_profile"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/density-of-states","$schema":"http://json-schema.org/draft-07/schema#","title":"density of states schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["energy"],"description":"label of an axis object","type":"string"},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"],"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["density of states"],"description":"label of an axis object","type":"string"},"units":{"enum":["states/unitcell"],"description":"units for an axis","type":"string"}}},"name":{"enum":["density_of_states"]},"legend":{"type":"array","description":"Legend of y Axis data series","minItems":1,"items":{"type":"object","properties":{"element":{"description":"chemical element","type":"string"},"index":{"description":"index inside sub-array of atoms of the same element type","type":"integer"},"electronicState":{"description":"electronic character and shell of PDOS, such as `1s` or `s`, or `total`","type":"string","pattern":"^([1-5]{1})?(s|p|d|f|g).*$"},"spin":{"description":"spin of the electronic state","type":"number","enum":[0.5,-0.5]}}}},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/dielectric-tensor","$schema":"http://json-schema.org/draft-07/schema#","title":"dielectric tensor property","description":"The real and imaginary parts of the diagonal elements of the dieletric tensor","type":"object","required":["name"],"properties":{"name":{"enum":["dielectric_tensor"]},"values":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dielectric Tensor","type":"object","required":["part","frequencies","components"],"description":"Schema for a function of frequency yielding a nx3 matrix","properties":{"part":{"description":"Real or imaginary part of the dielectric tensor component","type":"string","enum":["real","imaginary"]},"spin":{"type":"number"},"frequencies":{"description":"Frequencies","type":"array","items":{"type":"number"}},"components":{"description":"Matrix with 3 columns, e.g. x, y, z","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}}}}}},{"$id":"properties-directory/non-scalar/file-content","$schema":"http://json-schema.org/draft-07/schema#","title":"file_content","type":"object","required":["name","objectData"],"properties":{"name":{"enum":["file_content"]},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string","enum":["image","text","csv"],"$comment":"isGenerative:true"},"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"}}},{"$id":"properties-directory/non-scalar/hubbard-u","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard U parameters","description":"Hubbard U values in eV corresponding to atomic species, orbital and site number.","type":"object","required":["name"],"properties":{"name":{"enum":["hubbard_u"]},"units":{"enum":["eV"]},"values":{"type":"array","items":{"type":"object","required":["id","atomicSpecies","orbitalName","value"],"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}}}},{"$id":"properties-directory/non-scalar/hubbard-v","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard V parameters","description":"Hubbard V values corresponding to atomic pairs","type":"object","required":["name"],"properties":{"name":{"enum":["hubbard_v","hubbard_v_nn"]},"units":{"enum":["eV"]},"values":{"type":"array","items":{"type":"object","required":["id","id2","atomicSpecies","atomicSpecies2","value"],"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."},"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}}}},{"$id":"properties-directory/non-scalar/hubbard-v-nn","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard V parameters for nearest neighbors","description":"Hubbard V value in eV for nearest neighbors used in hp.x output parsing","type":"object","required":["name"],"properties":{"name":{"enum":["hubbard_v","hubbard_v_nn"]},"units":{"enum":["eV"]},"values":{"type":"array","items":{"type":"object","required":["id","id2","atomicSpecies","atomicSpecies2","value"],"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."},"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}}}},{"$id":"properties-directory/non-scalar/phonon-dispersions","$schema":"http://json-schema.org/draft-07/schema#","title":"phonon band structure schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["qpoints"],"description":"label of an axis object","type":"string"},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"],"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["frequency"],"description":"label of an axis object","type":"string"},"units":{"enum":["cm-1","THz","meV"],"description":"units for an axis","type":"string"}}},"name":{"enum":["phonon_dispersions"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/phonon-dos","$schema":"http://json-schema.org/draft-07/schema#","title":"Phonon density of states schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["frequency"],"description":"label of an axis object","type":"string"},"units":{"enum":["cm-1","THz","meV"],"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["Phonon DOS"],"description":"label of an axis object","type":"string"},"units":{"enum":["states/cm-1","states/THz","states/meV"],"description":"units for an axis","type":"string"}}},"name":{"enum":["phonon_dos"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/potential-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"potential profile schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["z coordinate"],"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["energy"],"description":"label of an axis object","type":"string"},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"],"description":"units for an axis","type":"string"}}},"name":{"enum":["potential_profile"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/reaction-energy-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"reaction energy profile schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["reaction coordinate"],"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["energy"],"description":"label of an axis object","type":"string"},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"],"description":"units for an axis","type":"string"}}},"name":{"enum":["reaction_energy_profile"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/non-scalar/stress-tensor","$schema":"http://json-schema.org/draft-07/schema#","title":"stress tensor schema","type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional tensor schema","type":"array","minItems":3,"maxItems":3,"items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}},"name":{"enum":["stress_tensor"]},"units":{"enum":["kbar","pa"]}}},{"$id":"properties-directory/non-scalar/total-energy-contributions","$schema":"http://json-schema.org/draft-07/schema#","title":"total energy contributions schema","type":"object","properties":{"temperatureEntropy":{"description":"product of temperature and configurational entropy","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["temperature_entropy"]},"value":{"type":"number"}}},"harrisFoulkes":{"description":"non self-consitent energy based on an input charge density","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["harris_foulkes"]},"value":{"type":"number"}}},"oneElectron":{"description":"kinetic + pseudopotential energy","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["one_electron"]},"value":{"type":"number"}}},"hartree":{"description":"energy due to coulomb potential","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["hartree"]},"value":{"type":"number"}}},"exchange":{"description":"exchange energy","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["exchange"]},"value":{"type":"number"}}},"exchangeCorrelation":{"description":"exchange and correlation energy per particle","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["exchange_correlation"]},"value":{"type":"number"}}},"ewald":{"description":"summation of interaction energies at long length scales due to coloumbic interactions","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["ewald"]},"value":{"type":"number"}}},"alphaZ":{"description":"divergent electrostatic ion interaction in compensating electron gas","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["alphaZ"]},"value":{"type":"number"}}},"atomicEnergy":{"description":"kinetic energy of wavefunctions in the atomic limit","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["atomic_energy"]},"value":{"type":"number"}}},"eigenvalues":{"description":"sum of one electron energies of kinetic, electrostatic, and exchange correlation","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["eigenvalues"]},"value":{"type":"number"}}},"PAWDoubleCounting2":{"description":"double counting correction 2","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["PAW_double-counting_correction_2"]},"value":{"type":"number"}}},"PAWDoubleCounting3":{"description":"double counting correction 3","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["PAW_double-counting_correction_3"]},"value":{"type":"number"}}},"hartreeFock":{"description":"hartree-fock contribution","type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"name":{"enum":["hartree_fock"]},"value":{"type":"number"}}},"name":{"enum":["total_energy_contributions"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},{"$id":"properties-directory/non-scalar/vibrational-spectrum","$schema":"http://json-schema.org/draft-07/schema#","title":"Vibrational spectrum schema","type":"object","required":["xAxis","xDataArray","yAxis","yDataSeries"],"properties":{"xAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["frequency","wavenumber"],"description":"label of an axis object","type":"string"},"units":{"enum":["cm-1","THz","meV"],"description":"units for an axis","type":"string"}}},"yAxis":{"type":"object","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","required":["label"],"properties":{"label":{"enum":["Intensity","Absorbance","Absorption coefficient"],"description":"label of an axis object","type":"string"},"units":{"enum":["(debye/angstrom)^2","km/mol","m/mol","a.u."],"description":"units for an axis","type":"string"}}},"name":{"enum":["vibrational_spectrum"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"},"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}}},{"$id":"properties-directory/scalar/electron-affinity","$schema":"http://json-schema.org/draft-07/schema#","title":"electron affinity schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["electron_affinity"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/fermi-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"fermi energy schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["fermi_energy"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/formation-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"formation energy schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["formation_energy"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/ionization-potential","$schema":"http://json-schema.org/draft-07/schema#","title":"ionization potential schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["ionization_potential"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/pressure","$schema":"http://json-schema.org/draft-07/schema#","title":"pressure","description":"average pressure in unit cell","type":"object","required":["value"],"properties":{"name":{"enum":["pressure"]},"units":{"enum":["kbar","pa"]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/reaction-energy-barrier","$schema":"http://json-schema.org/draft-07/schema#","title":"reaction energy barrier schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["reaction_energy_barrier"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/surface-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"surface energy schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["surface_energy"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/total-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"total energy schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["total_energy"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/total-force","$schema":"http://json-schema.org/draft-07/schema#","title":"total forces schema","type":"object","required":["value"],"properties":{"name":{"enum":["total_force"]},"units":{"enum":["eV/bohr","eV/angstrom","rydberg/a.u.","newton","kg*m/s^2","eV/a.u."]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/valence-band-offset","$schema":"http://json-schema.org/draft-07/schema#","title":"valence band offset schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["valence_band_offset"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/scalar/zero-point-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"zero point energy schema","type":"object","required":["name","units","value"],"properties":{"name":{"enum":["zero_point_energy"],"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]},"value":{"type":"number"}}},{"$id":"properties-directory/structural/atomic-forces","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic forces","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"name":{"enum":["atomic_forces"]},"values":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","description":"array of objects containing integer id each","items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"id":{"description":"integer id of this entry","type":"integer"}}}},"units":{"enum":["eV/bohr","eV/angstrom","rydberg/a.u.","newton","kg*m/s^2","eV/a.u."]}}},{"$id":"properties-directory/structural/basis/atomic-constraints","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic constraints","description":"atomic constraints schema","type":"object","properties":{"name":{"enum":["atomic_constraints"]},"values":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","description":"array of objects containing integer id each","items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"id":{"description":"integer id of this entry","type":"integer"}}}}}},{"$id":"properties-directory/structural/basis/atomic-coordinate","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}},{"$id":"properties-directory/structural/basis/atomic-coordinates","title":"atomic coordinates","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"name":{"enum":["atomic_coordinates"]},"values":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},{"$id":"properties-directory/structural/basis/atomic-element","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}},{"$id":"properties-directory/structural/basis/bonds","$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}},{"$id":"properties-directory/structural/basis","$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","required":["elements","coordinates"],"properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","required":["id","value"],"properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}}}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","uniqueItems":true,"items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","minItems":2,"maxItems":2,"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}}}}},{"$id":"properties-directory/structural/density","$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","required":["value"],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]},"value":{"type":"number"}}},{"$id":"properties-directory/structural/elemental-ratio","$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","required":["value"],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$id":"properties-directory/structural/inchi","$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi"]},"value":{"type":"string"}}},{"$id":"properties-directory/structural/inchi-key","$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","required":["value"],"properties":{"name":{"enum":["inchi_key"]},"value":{"type":"string"}}},{"$id":"properties-directory/structural/lattice/lattice-bravais","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},{"$id":"properties-directory/structural/lattice/lattice-vectors","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},{"$id":"properties-directory/structural/lattice/type-enum","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},{"$id":"properties-directory/structural/lattice/type-extended-enum","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type extended schema","type":"string","enum":["BCC","BCT-1","BCT-2","CUB","FCC","HEX","MCL","MCLC-1","MCLC-2","MCLC-3","MCLC-4","MCLC-5","ORC","ORCC","ORCF-1","ORCF-2","ORCF-3","ORCI","RHL-1","RHL-2","TET","TRI_1a","TRI_2a","TRI_1b"]},{"$id":"properties-directory/structural/lattice","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","required":["a","alpha","b","beta","c","gamma","type"],"properties":{"name":{"enum":["lattice"]},"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","required":["a","b","c"],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}},"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}}},{"$id":"properties-directory/structural/magnetic-moments","$schema":"http://json-schema.org/draft-07/schema#","title":"magnetic moments","description":"magnetization on each ion","type":"object","properties":{"name":{"enum":["magnetic_moments"]},"values":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","description":"array of objects containing integer id each","items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},"id":{"description":"integer id of this entry","type":"integer"}}}},"units":{"enum":["uB"]}}},{"$id":"properties-directory/structural/molecular-pattern","$schema":"http://json-schema.org/draft-07/schema#","title":"molecular pattern schema","type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"functional group pattern schema","type":"object","properties":{"name":{"enum":["functional_group"]},"atoms":{"type":"array","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"},"id":{"description":"integer id of this entry","type":"integer"}}}},"SMARTS":{"description":"SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"ring pattern schema","type":"object","properties":{"name":{"enum":["ring"]},"atoms":{"type":"array","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"},"id":{"description":"integer id of this entry","type":"integer"}}}},"isAromatic":{"type":"boolean"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"special bond pattern schema","type":"object","description":"Any bonding interaction that cannot be described by simple 2-atom picture, e.g. 3-center-2-electron bond in diborane","properties":{"name":{"enum":["special_bond"]},"atoms":{"type":"array","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"},"id":{"description":"integer id of this entry","type":"integer"}}}}}}]}},{"$id":"properties-directory/structural/p-norm","$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","required":["value"],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"},"value":{"type":"number"}}},{"$id":"properties-directory/structural/patterns/functional-group","$schema":"http://json-schema.org/draft-07/schema#","title":"functional group pattern schema","type":"object","properties":{"name":{"enum":["functional_group"]},"atoms":{"type":"array","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"},"id":{"description":"integer id of this entry","type":"integer"}}}},"SMARTS":{"description":"SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification","type":"string"}}},{"$id":"properties-directory/structural/patterns/ring","$schema":"http://json-schema.org/draft-07/schema#","title":"ring pattern schema","type":"object","properties":{"name":{"enum":["ring"]},"atoms":{"type":"array","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"},"id":{"description":"integer id of this entry","type":"integer"}}}},"isAromatic":{"type":"boolean"}}},{"$id":"properties-directory/structural/patterns/special-bond","$schema":"http://json-schema.org/draft-07/schema#","title":"special bond pattern schema","type":"object","description":"Any bonding interaction that cannot be described by simple 2-atom picture, e.g. 3-center-2-electron bond in diborane","properties":{"name":{"enum":["special_bond"]},"atoms":{"type":"array","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"},"id":{"description":"integer id of this entry","type":"integer"}}}}}},{"$id":"properties-directory/structural/symmetry","$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","required":["value"],"properties":{"units":{"enum":["angstrom"]},"value":{"type":"number"}}},"name":{"enum":["symmetry"]}}},{"$id":"properties-directory/structural/volume","$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","required":["value"],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]},"value":{"type":"number"}}},{"$id":"properties-directory/workflow/convergence/electronic","$schema":"http://json-schema.org/draft-07/schema#","title":"electronic self consistency convergence schema","type":"object","required":["data"],"properties":{"name":{"enum":["convergence_electronic"]},"units":{"enum":["eV","rydberg","hartree"]},"data":{"type":"array","items":{"type":"array","items":{"type":"number"}}}}},{"$id":"properties-directory/workflow/convergence/ionic","$schema":"http://json-schema.org/draft-07/schema#","title":"ionic convergence schema","type":"object","required":["data"],"properties":{"name":{"enum":["convergence_ionic"]},"tolerance":{"description":"for ionic convergence tolerance shows force tolerance"},"units":{"description":"units for force tolerance","enum":["eV"]},"data":{"type":"array","description":"energetic and structural information","items":{"type":"object","properties":{"energy":{"description":"converged electronic energy for this structure (last in `electronic`)","type":"number"},"structure":{"description":"TODO: structural information at each step to be here","type":"object"},"electronic":{"description":"data about electronic at this ionic step","type":"object","properties":{"units":{"description":"units for force tolerance","enum":["eV","rydberg","hartree"]},"data":{"type":"array","items":{"type":"number"}}}}}}}}},{"$id":"properties-directory/workflow/convergence/kpoint","$schema":"http://json-schema.org/draft-07/schema#","title":"convergence schema for converging a property wrt kpoints","type":"object","required":["tolerance","units","data"],"properties":{"tolerance":{"description":"tolerance for the property under investigation"},"units":{"description":"units for the property under investigation","type":"string"},"property":{"description":"name of the property under investigation","type":"string"},"data":{"type":"array","description":"kpoint grid and property information","items":{"type":"object","required":["value","grid"],"properties":{"value":{"description":"value of the property at this step"},"grid":{"description":"information about the kpoint grid","type":"object"},"spacing":{"description":"optional kpoint spacing information","type":"number"}}}}}},{"$id":"property/base","$schema":"http://json-schema.org/draft-07/schema#","title":"Schema of base material's preliminary property","type":"object","required":["data","source"],"properties":{"slug":{"description":"property slug, e.g. total_energy","type":"string"},"group":{"description":"property group, e.g. qe:dft:gga:pbe","type":"string"},"data":{"description":"container of the information, specific to each property","type":"object"},"source":{"$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","required":["name"],"properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}}}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","required":["latitude","longitude"],"properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}}},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},"exabyteId":{"description":"Id of the corresponding item in the entity bank that this property is obtained for","type":"array","items":{"type":"string"}},"precision":{"type":"object"},"count":{"description":"total number of properties among which this property is the best.","type":"number"},"systemTags":{"description":"property system tags, marks property system characteristics, values refined or best (could be both)","type":"array","items":{"type":"string","enum":["isRefined","isBest"]}},"_id":{"description":"entity identity","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}},{"$id":"property/meta","$schema":"http://json-schema.org/draft-07/schema#","title":"Schema of material's meta properties","type":"object","required":["data","source"],"properties":{"slug":{"description":"property slug, e.g. total_energy","type":"string"},"group":{"description":"property group, e.g. qe:dft:gga:pbe","type":"string"},"data":{"description":"container of the information, specific to each property","type":"object"},"source":{"$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","required":["name"],"properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}}}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","required":["latitude","longitude"],"properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}}},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},"exabyteId":{"description":"Id of the corresponding item in the entity bank that this property is obtained for","type":"array","items":{"type":"string"}},"precision":{"type":"object"},"count":{"description":"total number of properties among which this property is the best.","type":"number"},"systemTags":{"description":"property system tags, marks property system characteristics, values refined or best (could be both)","type":"array","items":{"type":"string","enum":["isRefined","isBest"]}},"_id":{"description":"entity identity","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}},{"$id":"property/raw","$schema":"http://json-schema.org/draft-07/schema#","title":"Schema of material's preliminary property","type":"object","required":["data","source"],"properties":{"slug":{"description":"property slug, e.g. total_energy","type":"string"},"group":{"description":"property group, e.g. qe:dft:gga:pbe","type":"string"},"data":{"description":"container of the information, specific to each property","type":"object"},"source":{"$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","required":["name"],"properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}}}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","required":["latitude","longitude"],"properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}}},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},"exabyteId":{"description":"Id of the corresponding item in the entity bank that this property is obtained for","type":"array","items":{"type":"string"}},"precision":{"type":"object"},"count":{"description":"total number of properties among which this property is the best.","type":"number"},"systemTags":{"description":"property system tags, marks property system characteristics, values refined or best (could be both)","type":"array","items":{"type":"string","enum":["isRefined","isBest"]}},"_id":{"description":"entity identity","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}},{"$id":"property/source","$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","required":["name"],"properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}}}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","required":["latitude","longitude"],"properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}}},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","required":["start"],"properties":{"start":{"type":"string"},"end":{"type":"string"}}},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","required":["first","last"],"properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}}}},"reference":{"type":"array","description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.","items":{"type":"object"}}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},{"$id":"software/application","$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"software/executable","$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},{"$id":"software/flavor","$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},{"$id":"software/template","$schema":"http://json-schema.org/draft-07/schema#","title":"template schema","type":"object","required":["content","name"],"properties":{"applicationName":{"type":"string"},"applicationVersion":{"type":"string"},"executableName":{"type":"string"},"contextProviders":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}}}},"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}},{"$id":"software-directory/ml/exabyteml","$schema":"http://json-schema.org/draft-07/schema#","title":"exabyte machine learning engine schema","type":"object","properties":{"name":{"enum":["exabyteml"]},"summary":{"enum":["exabyte machine learning engine"]},"version":{"enum":["0.2.0"]}}},{"$id":"software-directory/ml/unit/execution/evaluate/cross-validate","$schema":"http://json-schema.org/draft-07/schema#","title":"cross-validation unit schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"TODO: consider keeping executable `evaluate` and flavor `cross-validate` as before","type":"object","required":["nSplits"],"properties":{"nSplits":{"description":"number of groups to split the training dataset for cross-validation","type":"number"}}},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/ml/unit/execution/initialize","$schema":"http://json-schema.org/draft-07/schema#","title":"initialize unit schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"model init unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","required":["targets"],"properties":{"targets":{"description":"target properties to predict (NOTE: must be a subset of targets for which training was done)","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}}},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/ml/unit/execution/score","$schema":"http://json-schema.org/draft-07/schema#","title":"train score schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"unit input (type to be specified by the application's execution unit)"},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/ml/unit/execution/train","$schema":"http://json-schema.org/draft-07/schema#","title":"train unit schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"model train unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","required":["features","targets"],"properties":{"features":{"description":"material features used for model fitting","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}},"targets":{"description":"target properties to train for","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}}},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/ml/unit/execution","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"cross-validation unit schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"TODO: consider keeping executable `evaluate` and flavor `cross-validate` as before","type":"object","required":["nSplits"],"properties":{"nSplits":{"description":"number of groups to split the training dataset for cross-validation","type":"number"}}},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"train unit schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"model train unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","required":["features","targets"],"properties":{"features":{"description":"material features used for model fitting","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}},"targets":{"description":"target properties to train for","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}}},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"train score schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"unit input (type to be specified by the application's execution unit)"},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"initialize unit schema","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"input":{"description":"model init unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","required":["targets"],"properties":{"targets":{"description":"target properties to predict (NOTE: must be a subset of targets for which training was done)","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}}},"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}]},{"$id":"software-directory/ml/unit/processing/data-transformation/manipulation","$schema":"http://json-schema.org/draft-07/schema#","title":"manipulation unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"operation":{"type":"string","enum":["data_transformation"],"description":"Contains information about the operation used."},"operationType":{"type":"string","enum":["manipulation"],"description":"Contains information about the specific type of the operation used."},"inputData":{"type":"object","required":["cleanMissingData","removeDuplicateRows","replaceNoneValuesWith"],"description":"unit input (type to be specified by the child units)","properties":{"cleanMissingData":{"description":"whether to clean missing data, eg. NaN","type":"boolean","default":true},"removeDuplicateRows":{"description":"whether to remove duplicate rows","type":"boolean","default":true},"replaceNoneValuesWith":{"description":"replace None values with a given value","default":0,"type":"number"}}},"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/ml/unit/processing/data-transformation/scale-and-reduce","$schema":"http://json-schema.org/draft-07/schema#","title":"scale and reduce unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"operation":{"type":"string","enum":["data_transformation"],"description":"Contains information about the operation used."},"operationType":{"type":"string","enum":["scale_and_reduce"],"description":"Contains information about the specific type of the operation used."},"inputData":{"type":"object","required":["scaler"],"description":"unit input (type to be specified by the child units)","properties":{"scaler":{"description":"type of scaler to be applied","type":"string","default":"standard_scaler","enum":["standard_scaler"]},"perFeature":{"description":"per-feature scaling data","type":"array","items":{"type":"object","required":["name","scale"],"properties":{"variance":{"description":"variance in original training data","type":"number"},"mean":{"description":"mean value of the original training data","type":"number"},"scale":{"description":"scale multiplier for this feature/property","type":"number"},"name":{"description":"feature/property name in 'flattened' format","type":"string"}}}}}},"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/ml/unit/processing/data-transformation","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scale and reduce unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"operation":{"type":"string","enum":["data_transformation"],"description":"Contains information about the operation used."},"operationType":{"type":"string","enum":["scale_and_reduce"],"description":"Contains information about the specific type of the operation used."},"inputData":{"type":"object","required":["scaler"],"description":"unit input (type to be specified by the child units)","properties":{"scaler":{"description":"type of scaler to be applied","type":"string","default":"standard_scaler","enum":["standard_scaler"]},"perFeature":{"description":"per-feature scaling data","type":"array","items":{"type":"object","required":["name","scale"],"properties":{"variance":{"description":"variance in original training data","type":"number"},"mean":{"description":"mean value of the original training data","type":"number"},"scale":{"description":"scale multiplier for this feature/property","type":"number"},"name":{"description":"feature/property name in 'flattened' format","type":"string"}}}}}},"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}]},{"$id":"software-directory/ml/unit/processing/feature-selection/filter-based","$schema":"http://json-schema.org/draft-07/schema#","title":"filter-based feature selection unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"operation":{"type":"string","enum":["feature_selection"],"description":"Contains information about the operation used."},"operationType":{"type":"string","enum":["filter_based"],"description":"Contains information about the specific type of the operation used."},"inputData":{"type":"object","required":["nFeatures","algorithm"],"description":"unit input (type to be specified by the child units)","properties":{"nFeatures":{"description":"number of features to select for model training. If equal to 0, will use all available features","type":"number"},"algorithm":{"description":"feature selection algorithm following sklearn.feature_selection","type":"string","enum":["f_regression"]}}},"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/ml/unit/processing/feature-selection","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"filter-based feature selection unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"operation":{"type":"string","enum":["feature_selection"],"description":"Contains information about the operation used."},"operationType":{"type":"string","enum":["filter_based"],"description":"Contains information about the specific type of the operation used."},"inputData":{"type":"object","required":["nFeatures","algorithm"],"description":"unit input (type to be specified by the child units)","properties":{"nFeatures":{"description":"number of features to select for model training. If equal to 0, will use all available features","type":"number"},"algorithm":{"description":"feature selection algorithm following sklearn.feature_selection","type":"string","enum":["f_regression"]}}},"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}]},{"$id":"software-directory/ml/unit/processing","oneOf":[{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scale and reduce unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"operation":{"type":"string","enum":["data_transformation"],"description":"Contains information about the operation used."},"operationType":{"type":"string","enum":["scale_and_reduce"],"description":"Contains information about the specific type of the operation used."},"inputData":{"type":"object","required":["scaler"],"description":"unit input (type to be specified by the child units)","properties":{"scaler":{"description":"type of scaler to be applied","type":"string","default":"standard_scaler","enum":["standard_scaler"]},"perFeature":{"description":"per-feature scaling data","type":"array","items":{"type":"object","required":["name","scale"],"properties":{"variance":{"description":"variance in original training data","type":"number"},"mean":{"description":"mean value of the original training data","type":"number"},"scale":{"description":"scale multiplier for this feature/property","type":"number"},"name":{"description":"feature/property name in 'flattened' format","type":"string"}}}}}},"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}]},{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"filter-based feature selection unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"operation":{"type":"string","enum":["feature_selection"],"description":"Contains information about the operation used."},"operationType":{"type":"string","enum":["filter_based"],"description":"Contains information about the specific type of the operation used."},"inputData":{"type":"object","required":["nFeatures","algorithm"],"description":"unit input (type to be specified by the child units)","properties":{"nFeatures":{"description":"number of features to select for model training. If equal to 0, will use all available features","type":"number"},"algorithm":{"description":"feature selection algorithm following sklearn.feature_selection","type":"string","enum":["f_regression"]}}},"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}]}]},{"$id":"software-directory/modeling/deepmd","$schema":"http://json-schema.org/draft-07/schema#","title":"DeePMD app schema","type":"object","additionalProperties":true,"properties":{"name":{"enum":["deepmd"],"description":"entity name","type":"string"},"summary":{"enum":["DeePMD is a deep learning package that is based on neural network fitted first-principles data for many-body potential energy representation and molecular dynamics"],"description":"Application's short description.","type":"string"},"version":{"enum":["2.0.2"],"description":"Application version. e.g. 5.3.5","type":"string"},"exec":{"enum":["dp","lmp","python"]},"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"software-directory/modeling/espresso/arguments","$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},{"$id":"software-directory/modeling/espresso","$schema":"http://json-schema.org/draft-07/schema#","title":"espresso app schema","type":"object","properties":{"name":{"enum":["espresso"]},"summary":{"enum":["Quantum Espresso"]},"version":{"enum":["5.2.1","5.4.0","6.0.0","6.3","6.4.1","6.5.0","6.6.0","6.7.0","6.8.0","7.0","7.2","7.3"]}}},{"$id":"software-directory/modeling/nwchem","$schema":"http://json-schema.org/draft-07/schema#","title":"NWChem","type":"object","additionalProperties":true,"properties":{"name":{"enum":["NWChem"],"description":"entity name","type":"string"},"summary":{"enum":["NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations"],"description":"Application's short description.","type":"string"},"version":{"enum":["6.6","7.0.2"],"description":"Application version. e.g. 5.3.5","type":"string"},"exec":{"enum":["nwchem"]},"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"software-directory/modeling/unit/execution","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema for physics-based simulation engines (defined using espresso as example)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)","title":"execution unit input schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"software-directory/modeling/vasp","$schema":"http://json-schema.org/draft-07/schema#","title":"vienna ab-inito simulation package","type":"object","additionalProperties":true,"properties":{"name":{"enum":["vasp"],"description":"entity name","type":"string"},"summary":{"enum":["vienna ab-initio simulation package"],"description":"Application's short description.","type":"string"},"flavor":{"enum":["vasp","vasp_nscf","vasp_bands"]},"version":{"enum":["5.3.5"],"description":"Application version. e.g. 5.3.5","type":"string"},"exec":{"enum":["vasp"]},"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"software-directory/scripting/jupyter-lab","$schema":"http://json-schema.org/draft-07/schema#","title":"Jupyter Lab Application Schema","type":"object","additionalProperties":true,"properties":{"name":{"enum":["jupyterLab"],"description":"entity name","type":"string"},"flavor":{"enum":["notebook"]},"summary":{"enum":["Jupyter Lab"],"description":"Application's short description.","type":"string"},"version":{"enum":["0.33.12"],"description":"Application version. e.g. 5.3.5","type":"string"},"exec":{"enum":["jupyter"]},"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"software-directory/scripting/python","$schema":"http://json-schema.org/draft-07/schema#","title":"Python Programing Language Schema","type":"object","additionalProperties":true,"properties":{"name":{"enum":["python"],"description":"entity name","type":"string"},"flavor":{"enum":["python2","python3"]},"summary":{"enum":["Python Script"],"description":"Application's short description.","type":"string"},"version":{"enum":["2.7.5","3.6.1"],"description":"Application version. e.g. 5.3.5","type":"string"},"exec":{"enum":["python"]},"arguments":{"description":"Optional arguments passed to the Python script","type":"string"},"environment":{"description":"Optional environment variables exported before running the Python script","type":"object"},"dependencies":{"description":"Optional Python dependencies, e.g. amqp==1.4.6","type":"array"},"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"software-directory/scripting/shell","$schema":"http://json-schema.org/draft-07/schema#","title":"Shell Scripting Language Schema","type":"object","additionalProperties":true,"properties":{"name":{"enum":["shell"],"description":"entity name","type":"string"},"flavor":{"enum":["sh","bash","zsh","csh"]},"summary":{"enum":["Shell Script"],"description":"Application's short description.","type":"string"},"version":{"enum":["4.2.46"],"description":"Application version. e.g. 5.3.5","type":"string"},"exec":{"enum":["sh","bash","zsh","csh"]},"arguments":{"description":"Optional arguments passed to the Shell script","type":"string"},"environment":{"description":"Optional environment variables exported before running the Shell script","type":"object"},"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"software-directory/scripting/unit/execution","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema for scripting-based applications","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)","title":"execution unit input schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"system/-material","$schema":"http://json-schema.org/draft-07/schema#","title":"Material entity reference schema","type":"object","required":["_id"],"properties":{"cls":{"description":"Material class","type":"string","enum":["Material"]},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"}}},{"$id":"system/-parent-job","$schema":"http://json-schema.org/draft-07/schema#","title":"Parent job entity reference schema","type":"object","required":["_id"],"properties":{"cls":{"description":"Job class","type":"string","enum":["Job"]},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"}}},{"$id":"system/-project","$schema":"http://json-schema.org/draft-07/schema#","title":"Project entity reference schema","type":"object","required":["_id"],"properties":{"cls":{"description":"Project class","type":"string","enum":["Project"]},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"}}},{"$id":"system/bankable","$schema":"http://json-schema.org/draft-07/schema#","title":"bankable schema","type":"object","properties":{"exabyteId":{"description":"Identity of the corresponding bank entity","type":"string"},"hash":{"description":"Hash string which is calculated based on the meaningful fields of the entity. Used to identify equal entities.","type":"string"}}},{"$id":"system/consistency-check","$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}},{"$id":"system/creator","$schema":"http://json-schema.org/draft-07/schema#","title":"Creator entity reference schema","type":"object","required":["_id"],"properties":{"cls":{"description":"Creator class","type":"string","enum":["User"]},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"}}},{"$id":"system/creator-account","$schema":"http://json-schema.org/draft-07/schema#","title":"creator account schema","type":"object","properties":{"creatorAccount":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}}}},{"$id":"system/database-source","$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","required":["id","source","origin"],"properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}}},{"$id":"system/defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"system/description","$schema":"http://json-schema.org/draft-07/schema#","title":"Description schema","type":"object","properties":{"description":{"description":"entity description","type":"string"},"descriptionObject":{"type":"object"}}},{"$id":"system/entity-reference","$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},{"$id":"system/file-source","$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","required":["filename","text","hash"],"properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}}},{"$id":"system/has-consistency-check","$schema":"http://json-schema.org/draft-07/schema#","title":"Has consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}}}},{"$id":"system/history","$schema":"http://json-schema.org/draft-07/schema#","title":"history schema","type":"object","properties":{"history":{"type":"array","items":{"type":"object","required":["id","revision"],"properties":{"id":{"type":"string"},"revision":{"type":"number"}}}}}},{"$id":"system/iframe-message","$schema":"http://json-schema.org/draft-07/schema#","title":"iframe message schema","description":"communication message between iframe and the parent window.","type":"object","required":["type","action","payload"],"properties":{"type":{"description":"The type of the message to distinguish the direction of the message.","type":"string","enum":["from-iframe-to-host","from-host-to-iframe"],"tsEnumNames":["fromIframeToHost","fromHostToIframe"]},"action":{"description":"The action to be performed upon receiving the message.","type":"string","enum":["set-data","get-data","info"],"tsEnumNames":["setData","getData","info"]},"payload":{"description":"The content of the message with actual data.","type":"object"}}},{"$id":"system/in-set","$schema":"http://json-schema.org/draft-07/schema#","title":"System in-set schema","type":"object","properties":{"inSet":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"},"type":{"type":"string"},"index":{"type":"number"}}}}}},{"$id":"system/is-multi-material","$schema":"http://json-schema.org/draft-07/schema#","title":"is multi schema","type":"object","properties":{"isMultiMaterial":{"type":"boolean"}}},{"$id":"system/is-outdated","$schema":"http://json-schema.org/draft-07/schema#","title":"is outdated schema","type":"object","properties":{"isOutdated":{"type":"boolean"}}},{"$id":"system/job-extended","$schema":"http://json-schema.org/draft-07/schema#","title":"extended job schema","type":"object","properties":{"mode":{"type":"string"},"isExternal":{"type":"boolean"},"_materials":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}}},"_materialsSet":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","required":["_id"],"properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}}},"purged":{"type":"boolean"},"purgedAt":{"type":"number"},"dataset":{"type":"object"}}},{"$id":"system/message","$schema":"http://json-schema.org/draft-07/schema#","title":"message schema","description":"communication message between Rupy and web application.","type":"object","required":["header","payload"],"properties":{"header":{"type":"object","required":["entity","version","timestamp"],"properties":{"entity":{"type":"object","required":["_id","name"],"properties":{"_id":{"description":"job identifier","type":"string"},"name":{"description":"entity name.","type":"string","enum":["job","unit"]},"flowchartId":{"description":"unit identifier within the workflow","type":"string"},"probe":{"description":"source of the message.","type":"string","enum":["monitor","postprocessor"]}}},"version":{"description":"Rupy-Webapp communication schema version.","type":"string"},"timestamp":{"description":"Timestamp of the message.","type":"number"}}},"payload":{"description":"Actual payload of the message.","type":"object"}}},{"$id":"system/metadata","$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}},{"$id":"system/name","$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$id":"system/owner","$schema":"http://json-schema.org/draft-07/schema#","title":"Entity owner reference schema","type":"object","required":["_id"],"properties":{"cls":{"description":"Entity owner class","type":"string","enum":["Account"]},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"}}},{"$id":"system/path","$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},{"$id":"system/path-entity","$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},{"$id":"system/schema-version","$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}},{"$id":"system/scope","$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}},{"$id":"system/set","$schema":"http://json-schema.org/draft-07/schema#","title":"Entity set schema","type":"object","properties":{"isEntitySet":{"type":"boolean"},"entitySetType":{"type":"string"},"entityCls":{"type":"string"}}},{"$id":"system/sharing","$schema":"http://json-schema.org/draft-07/schema#","title":"extended sharing schema","type":"object","properties":{"sharedCount":{"type":"number"}}},{"$id":"system/soft-removable","$schema":"http://json-schema.org/draft-07/schema#","title":"soft removable entity schema","type":"object","properties":{"removedAt":{"description":"Timestamp of the moment when entity was removed","type":"string"},"removed":{"description":"Identifies that entity was removed","type":"boolean"}}},{"$id":"system/status","$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"system/tags","$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"system/timestampable","$schema":"http://json-schema.org/draft-07/schema#","title":"timestampable entity schema","type":"object","properties":{"createdAt":{"description":"entity creation time","type":"string","format":"date-time"},"updatedAt":{"description":"entity last modification time","type":"string","format":"date-time"},"createdBy":{"type":"string"},"updatedBy":{"type":"string"}}},{"$id":"system/use-values","$schema":"http://json-schema.org/draft-07/schema#","title":"use values schema","type":"object","properties":{"useValues":{"type":"boolean"}}},{"$id":"workflow/base","$schema":"http://json-schema.org/draft-07/schema#","title":"base workflow schema","type":"object","properties":{"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}},{"$id":"workflow/base-flow","$schema":"http://json-schema.org/draft-07/schema#","title":"BaseFlow","type":"object","required":["name","units"],"properties":{"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","default":{},"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}}},{"$id":"workflow/scope","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow scope schema","type":"object","required":["global","local"],"properties":{"global":{"type":"object","additionalProperties":true},"local":{"type":"object","additionalProperties":true}}},{"$id":"workflow/subworkflow/unit","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]},{"$id":"workflow/subworkflow","$schema":"http://json-schema.org/draft-07/schema#","title":"Subworkflow","type":"object","required":["application","model","name","units"],"properties":{"units":{"description":"Contains the Units of the subworkflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]}},"model":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","required":["type","subtype","method"],"additionalProperties":true,"properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}}}},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"isDraft":{"description":"Defines whether to store the results/properties extracted in this unit to properties collection","type":"boolean","default":false},"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","default":{},"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}}},{"$id":"workflow/unit/assertion","$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/assignment","$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$id":"workflow/unit/base","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","required":["type","flowchartId"],"additionalProperties":true,"properties":{"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/condition","$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/execution","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/input/-input","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input schema for physics-based simulation engines","type":"object","properties":{"input":{"title":"execution unit input schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}]}}}},{"$id":"workflow/unit/input/-inputItem","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","required":["name","content"],"properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}}},{"$id":"workflow/unit/input/-inputItemId","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}},{"$id":"workflow/unit/input/-inputItemScope","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}},{"$id":"workflow/unit/input/-map-input/values","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit values schema","type":"object","properties":{"values":{"type":"string"}}},{"$id":"workflow/unit/input/-map-input","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit map input schema","type":"object","properties":{"target":{"type":"string"},"values":{"type":"array","items":{"oneOf":[{"type":"number"},{"type":"string"},{"type":"object"}]}},"useValues":{"type":"boolean"},"scope":{"type":"string"},"name":{"type":"string"}}},{"$id":"workflow/unit/io/api","$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","required":["endpoint","endpoint_options"],"additionalProperties":true,"properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}}},{"$id":"workflow/unit/io/db","$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$id":"workflow/unit/io/object-storage","$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}},{"$id":"workflow/unit/io","$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/map","$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","required":["flowchartId","input","type","workflowId"],"additionalProperties":true,"properties":{"type":{"enum":["map"],"description":"type of the unit","type":"string"},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","required":["target"],"properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/processing","$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/reduce","$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit/runtime/-runtime-item-full-object","$schema":"http://json-schema.org/draft-07/schema#","title":"full result schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of this item. e.g. 'my_custom_property. '","type":"string"}}},{"$id":"workflow/unit/runtime/-runtime-item-name-object","$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}}},{"$id":"workflow/unit/runtime/-runtime-item-string","$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"},{"$id":"workflow/unit/runtime/runtime-item","$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]},{"$id":"workflow/unit/runtime/runtime-items","$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},{"$id":"workflow/unit/subworkflow","$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","required":["type","flowchartId"],"additionalProperties":true,"properties":{"type":{"enum":["subworkflow"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$id":"workflow/unit","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","required":["flowchartId","input","type","workflowId"],"additionalProperties":true,"properties":{"type":{"enum":["map"],"description":"type of the unit","type":"string"},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","required":["target"],"properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","required":["type","flowchartId"],"additionalProperties":true,"properties":{"type":{"enum":["subworkflow"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]},{"$id":"workflow","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow schema","type":"object","required":["units","subworkflows"],"properties":{"subworkflows":{"description":"Array of subworkflows. Subworkflow can be an instance of workflow to allow for nesting","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Subworkflow","type":"object","required":["application","model","name","units"],"properties":{"units":{"description":"Contains the Units of the subworkflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]}},"model":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","required":["type","subtype","method"],"additionalProperties":true,"properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","required":["type","subtype"],"properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}}}}},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"isDraft":{"description":"Defines whether to store the results/properties extracted in this unit to properties collection","type":"boolean","default":false},"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","default":{},"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","additionalProperties":false,"properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}}}},"units":{"description":"Contains the Units of the Workflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","required":["flowchartId","input","source","subtype","type"],"additionalProperties":true,"properties":{"type":{"enum":["io"],"description":"type of the unit","type":"string"},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","required":["objectData"],"additionalProperties":true,"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false},"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}]}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","required":["flowchartId","input","mapFlowchartId","type"],"additionalProperties":true,"properties":{"type":{"enum":["reduce"],"description":"type of the unit","type":"string"},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","required":["operation","arguments"],"properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","required":["else","flowchartId","input","maxOccurrences","statement","then","type"],"additionalProperties":true,"properties":{"type":{"enum":["condition"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","required":["flowchartId","name","statement","type"],"additionalProperties":true,"properties":{"type":{"enum":["assertion"],"description":"type of the unit","type":"string"},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","required":["application","flowchartId","input","type"],"additionalProperties":true,"properties":{"type":{"enum":["execution"],"description":"type of the unit","type":"string"},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","additionalProperties":true,"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","required":["name"],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","additionalProperties":false,"properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}}}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","required":["flowchartId","name","operand","type","value"],"additionalProperties":true,"properties":{"type":{"enum":["assignment"],"description":"type of the unit","type":"string"},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","required":["scope","name"],"properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}}}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}},"scope":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","required":["flowchartId","inputData","operation","operationType","type"],"additionalProperties":true,"properties":{"type":{"enum":["processing"],"description":"type of the unit","type":"string"},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","required":["flowchartId","input","type","workflowId"],"additionalProperties":true,"properties":{"type":{"enum":["map"],"description":"type of the unit","type":"string"},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","required":["target"],"properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}}},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","required":["type","flowchartId"],"additionalProperties":true,"properties":{"type":{"enum":["subworkflow"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]}},"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}] \ No newline at end of file diff --git a/dist/js/types.d.ts b/dist/js/types.d.ts index 7e8c8f3e7..1f6d81acb 100644 --- a/dist/js/types.d.ts +++ b/dist/js/types.d.ts @@ -56,23 +56,7 @@ export interface NISTJARVISDbEntrySchema { * @minItems 3 * @maxItems 3 */ - lattice_mat?: [ - [ - number, - number, - number - ], - [ - number, - number, - number - ], - [ - number, - number, - number - ] - ]; + lattice_mat?: [[number, number, number], [number, number, number], [number, number, number]]; /** * Atomic coordinates for each atom in the unit cell * @@ -1621,23 +1605,7 @@ export interface DimensionalGridSchema { * @minItems 3 * @maxItems 3 */ -export type DimensionalTensorSchema = [ - [ - number, - number, - number - ], - [ - number, - number, - number - ], - [ - number, - number, - number - ] -]; +export type DimensionalTensorSchema = [[number, number, number], [number, number, number], [number, number, number]]; /** Schema dist/js/schema/core/abstract/3d_vector_basis.json */ export interface DimensionalVectorBasis { /** @@ -6079,6 +6047,303 @@ export interface JobSchema { isDefault?: boolean; metadata?: {}; } +/** Schema dist/js/schema/material/builders/base/selector_parameters.json */ +/** + * Base parameters for all builder selectors + */ +export interface BaseSelectorParametersSchema { + /** + * Default index for the selector + */ + default_index?: number; +} +/** Schema dist/js/schema/material/builders/defects/point_defect_builder_parameters.json */ +/** + * Parameters for the point defect builder + */ +export interface PointDefectBuilderParametersSchema { + /** + * Whether to center the defect + */ + center_defect?: boolean; +} +/** Schema dist/js/schema/material/builders/defects/slab_defect_builder_parameters.json */ +/** + * Parameters for the slab defect builder + */ +export interface SlabDefectBuilderParametersSchema { + /** + * Whether to automatically add vacuum + */ + auto_add_vacuum?: boolean; + /** + * Vacuum thickness in Angstroms + */ + vacuum_thickness?: number; +} +/** Schema dist/js/schema/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json */ +/** + * Parameters for the Voronoi interstitial point defect builder + */ +export interface VoronoiInterstitialPointDefectBuilderParametersSchema { + /** + * Clustering tolerance for merging interstitial sites + */ + clustering_tol?: number; + /** + * Minimum distance between interstitial and nearest atom + */ + min_dist?: number; + /** + * Tolerance for lattice matching + */ + ltol?: number; + /** + * Tolerance for structure matching + */ + stol?: number; + /** + * Angle tolerance for structure matching + */ + angle_tol?: number; +} +/** Schema dist/js/schema/material/builders/multi_material/interfaces/simple/builder_parameters.json */ +/** + * Parameters for the simple interface builder + */ +export interface SimpleInterfaceBuilderParametersSchema { + /** + * Whether to scale the film to match the substrate + */ + scale_film?: boolean; + /** + * Whether to create slabs from the configurations or use the bulk + */ + create_slabs?: boolean; +} +/** Schema dist/js/schema/material/builders/multi_material/interfaces/slab_grain_boundary_builder_parameters.json */ +/** + * Parameters for the slab grain boundary builder + */ +export interface SlabGrainBoundaryBuilderParametersSchema { + /** + * Parameters for ZSL strain matching + */ + strain_matching_parameters?: { + /** + * Maximum area for strain matching + */ + max_area?: number; + /** + * Maximum area ratio tolerance + */ + max_area_ratio_tol?: number; + /** + * Maximum length tolerance + */ + max_length_tol?: number; + /** + * Maximum angle tolerance + */ + max_angle_tol?: number; + }; + /** + * Default index for the selector + */ + default_index?: number; +} +/** Schema dist/js/schema/material/builders/multi_material/interfaces/strain_matching/builder_parameters.json */ +/** + * Parameters for the strain matching interface builder + */ +export interface StrainMatchingInterfaceBuilderParametersSchema { + /** + * Parameters for strain matching + */ + strain_matching_parameters?: {} | null; +} +/** Schema dist/js/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json */ +/** + * Parameters for the ZSL strain matching interface builder + */ +export interface ZSLStrainMatchingInterfaceBuilderParametersSchema { + /** + * Parameters for ZSL strain matching + */ + strain_matching_parameters?: { + /** + * Maximum area for strain matching + */ + max_area?: number; + /** + * Maximum area ratio tolerance + */ + max_area_ratio_tol?: number; + /** + * Maximum length tolerance + */ + max_length_tol?: number; + /** + * Maximum angle tolerance + */ + max_angle_tol?: number; + }; +} +/** Schema dist/js/schema/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json */ +/** + * Parameters for ZSL strain matching + */ +export interface ZSLStrainMatchingParametersSchema { + /** + * Maximum area for strain matching + */ + max_area?: number; + /** + * Maximum area ratio tolerance + */ + max_area_ratio_tol?: number; + /** + * Maximum length tolerance + */ + max_length_tol?: number; + /** + * Maximum angle tolerance + */ + max_angle_tol?: number; +} +/** Schema dist/js/schema/material/builders/multi_material/interfaces/surface_grain_boundary_builder_parameters.json */ +/** + * Parameters for creating a grain boundary between two surface phases + */ +export interface SurfaceGrainBoundaryBuilderParametersSchema { + /** + * The tolerance to include atoms on the edge of each phase, in angstroms + */ + edge_inclusion_tolerance?: number; + /** + * The distance tolerance to remove atoms that are too close, in angstroms + */ + distance_tolerance?: number; + /** + * The maximum integer for the transformation matrices. If not provided, it will be determined based on the target angle and the lattice vectors automatically. + */ + max_supercell_matrix_int?: number | null; + /** + * The limit for the maximum integer for the transformation matrices when searching + */ + limit_max_int?: number | null; + /** + * The tolerance for the angle between the commensurate lattices and the target angle, in degrees. + */ + angle_tolerance?: number; + /** + * Whether to return the first match or all matches. + */ + return_first_match?: boolean; +} +/** Schema dist/js/schema/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json */ +/** + * Parameters for the commensurate lattice interface builder + */ +export interface CommensurateLatticeTwistedInterfaceBuilderParametersSchema { + /** + * The maximum integer for the transformation matrices. If not provided, it will be determined based on the target angle and the lattice vectors automatically. + */ + max_supercell_matrix_int?: number | null; + /** + * The limit for the maximum integer for the transformation matrices when searching + */ + limit_max_int?: number | null; + /** + * The tolerance for the angle between the commensurate lattices and the target angle, in degrees. + */ + angle_tolerance?: number; + /** + * Whether to return the first match or all matches. + */ + return_first_match?: boolean; +} +/** Schema dist/js/schema/material/builders/passivation/coordination_based/builder_parameters.json */ +/** + * Parameters for the CoordinationPassivationBuilder + */ +export interface CoordinationBasedPassivationBuilderParametersSchema { + /** + * The coordination number threshold for an atom to be considered undercoordinated + */ + coordination_threshold?: number; + /** + * The maximum number of bonds to passivate for each undercoordinated atom + */ + bonds_to_passivate?: number; + /** + * The tolerance for symmetry comparison of vectors for bonds + */ + symmetry_tolerance?: number; + /** + * Radius around each surface atom to exclude underlying atoms from passivation + */ + shadowing_radius?: number; + /** + * Depth from the topmost (or bottommost) atom into the material to consider for passivation, accounting for features like islands, adatoms, and terraces + */ + depth?: number; +} +/** Schema dist/js/schema/material/builders/passivation/surface/builder_parameters.json */ +/** + * Parameters for the SurfacePassivationBuilder, defining how atoms near the surface are detected and passivated + */ +export interface SurfacePassivationBuilderParametersSchema { + /** + * Radius around each surface atom to exclude underlying atoms from passivation + */ + shadowing_radius?: number; + /** + * Depth from the topmost (or bottommost) atom into the material to consider for passivation, accounting for features like islands, adatoms, and terraces + */ + depth?: number; +} +/** Schema dist/js/schema/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json */ +/** + * Parameters for the Pymatgen slab generator. https://github.com/materialsproject/pymatgen/blob/585bb673c4aa222669c4b0d72ffeec3dbf092630/pymatgen/core/surface.py#L1187 + */ +export interface PymatgenSlabGeneratorParametersSchema { + /** + * Minimum size of the vacuum in layers or angstroms + */ + min_vacuum_size?: number; + /** + * Whether to cleave in unit planes + */ + in_unit_planes?: boolean; + /** + * Whether to reorient the lattice + */ + reorient_lattice?: boolean; + /** + * Whether to symmetrize the slab + */ + symmetrize?: boolean; +} +/** Schema dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json */ +/** + * Parameters for slab selection + */ +export interface SlabSelectorParametersSchema { + /** + * Defines a specific termination of a slab + */ + termination?: { + /** + * Chemical elements at the termination + */ + chemical_elements: string; + /** + * Space group symmetry designation for the termination + */ + space_group_symmetry_label: string; + }; +} /** Schema dist/js/schema/material/consistency_check.json */ /** * The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI. @@ -6240,130 +6505,9061 @@ export interface MaterialSchema { units?: "angstrom"; value: number; }; - name?: "symmetry"; - } | { - name?: "elemental_ratio"; - value: number; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; +} +/** Schema dist/js/schema/materials_category/defects/base_defect_configuration.json */ +/** + * Base configuration for all defect types + */ +export interface BaseDefectConfigurationSchema { + crystal: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; +} +/** Schema dist/js/schema/materials_category/defects/enums.json */ +export interface MaterialsCategoryDefectsEnums { + [k: string]: unknown; +} +/** Schema dist/js/schema/materials_category/defects/one_dimensional/island_slab_defect_configuration.json */ +/** + * Configuration for an island defect on a slab surface + */ +export interface IslandSlabDefectConfigurationSchema { + defect_type?: "island"; + /** + * Spatial condition defining the shape of the island + */ + condition?: { + shape: "sphere" | "cylinder" | "rectangle" | "triangular_prism"; + /** + * Center position for symmetric shapes + * + * @minItems 2 + * @maxItems 3 + */ + center_position?: [number, number] | [number, number, number]; + /** + * Radius for circular shapes + */ + radius?: number; + /** + * Minimum z-coordinate in Angstroms + */ + min_z?: number; + /** + * Maximum z-coordinate in Angstroms + */ + max_z?: number; + /** + * Minimum coordinates for box shapes + * + * @minItems 3 + * @maxItems 3 + */ + min_coordinate?: [number, number, number]; + /** + * Maximum coordinates for box shapes + * + * @minItems 3 + * @maxItems 3 + */ + max_coordinate?: [number, number, number]; + /** + * First vertex for triangular prism + * + * @minItems 2 + * @maxItems 2 + */ + position_on_surface_1?: [number, number]; + /** + * Second vertex for triangular prism + * + * @minItems 2 + * @maxItems 2 + */ + position_on_surface_2?: [number, number]; + /** + * Third vertex for triangular prism + * + * @minItems 2 + * @maxItems 2 + */ + position_on_surface_3?: [number, number]; + }; + /** + * Number of layers to add to the slab + */ + number_of_added_layers?: number; + crystal: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; +} +/** Schema dist/js/schema/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.json */ +/** + * Configuration for creating a surface grain boundary + */ +export interface SurfaceGrainBoundaryConfigurationSchema { + /** + * The gap between the two phases + */ + gap?: number; + /** + * Supercell matrix for xy plane transformations + * + * @minItems 2 + * @maxItems 2 + */ + xy_supercell_matrix?: [[number, number], [number, number]]; + film: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + substrate?: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + /** + * Twist angle in degrees + */ + twist_angle?: number; + /** + * Vertical distance between layers in Angstroms + */ + distance_z?: number; + /** + * Vacuum thickness in Angstroms + */ + vacuum?: number; +} +/** Schema dist/js/schema/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.json */ +/** + * Configuration for a terrace defect on a slab surface + */ +export interface TerraceSlabDefectConfigurationSchema { + defect_type?: "terrace"; + /** + * Direction of the cut as lattice vector + * + * @minItems 3 + * @maxItems 3 + */ + cut_direction?: [number, number, number]; + /** + * Pivot coordinate where the cut plane passes through + * + * @minItems 3 + * @maxItems 3 + */ + pivot_coordinate?: [number, number, number]; + /** + * Whether to use Cartesian coordinates + */ + use_cartesian_coordinates?: boolean; + /** + * Whether to rotate the slab to match periodic boundary conditions + */ + rotate_to_match_pbc?: boolean; + /** + * Number of layers to add to the slab + */ + number_of_added_layers?: number; + crystal: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; +} +/** Schema dist/js/schema/materials_category/defects/slab_defect_configuration.json */ +/** + * Base configuration for defects in slab structures + */ +export interface SlabDefectConfigurationSchema { + /** + * Number of layers to add to the slab + */ + number_of_added_layers?: number; + crystal: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; +} +/** Schema dist/js/schema/materials_category/defects/two_dimensional/passivation_configuration.json */ +/** + * Configuration for passivating a slab surface + */ +export interface PassivationConfigurationSchema { + slab: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + /** + * The passivating element + */ + passivant?: string; + /** + * The bond length between surface atoms and passivants + */ + bond_length?: number; + surface?: "top" | "bottom" | "both"; +} +/** Schema dist/js/schema/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.json */ +/** + * Configuration for a grain boundary between two phases with different surfaces facing each other + */ +export interface SlabGrainBoundaryConfigurationSchema { + /** + * Configuration for creating a slab from a bulk material + */ + phase_1_configuration: { + bulk: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + /** + * Miller indices for crystallographic plane designation + */ + miller_indices?: [number, number, number] | [boolean, boolean, boolean]; + /** + * Number of atomic layers in a structural component + */ + thickness?: number; + /** + * Vacuum thickness in Angstroms + */ + vacuum?: number; + /** + * Supercell matrix for xy plane transformations + * + * @minItems 2 + * @maxItems 2 + */ + xy_supercell_matrix?: [[number, number], [number, number]]; + /** + * Whether to use conventional cell + */ + use_conventional_cell?: boolean; + /** + * Whether to make z-axis orthogonal + */ + use_orthogonal_z?: boolean; + /** + * Whether to make the slab primitive + */ + make_primitive?: boolean; + }; + /** + * Configuration for creating a slab from a bulk material + */ + phase_2_configuration: { + bulk: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + /** + * Miller indices for crystallographic plane designation + */ + miller_indices?: [number, number, number] | [boolean, boolean, boolean]; + /** + * Number of atomic layers in a structural component + */ + thickness?: number; + /** + * Vacuum thickness in Angstroms + */ + vacuum?: number; + /** + * Supercell matrix for xy plane transformations + * + * @minItems 2 + * @maxItems 2 + */ + xy_supercell_matrix?: [[number, number], [number, number]]; + /** + * Whether to use conventional cell + */ + use_conventional_cell?: boolean; + /** + * Whether to make z-axis orthogonal + */ + use_orthogonal_z?: boolean; + /** + * Whether to make the slab primitive + */ + make_primitive?: boolean; + }; + /** + * Defines a specific termination of a slab + */ + phase_1_termination: { + /** + * Chemical elements at the termination + */ + chemical_elements: string; + /** + * Space group symmetry designation for the termination + */ + space_group_symmetry_label: string; + }; + /** + * Defines a specific termination of a slab + */ + phase_2_termination: { + /** + * Chemical elements at the termination + */ + chemical_elements: string; + /** + * Space group symmetry designation for the termination + */ + space_group_symmetry_label: string; + }; + /** + * The gap between the two phases, in Angstroms + */ + gap?: number; + /** + * Configuration for creating a slab from a bulk material + */ + slab_configuration: { + bulk: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + /** + * Miller indices for crystallographic plane designation + */ + miller_indices?: [number, number, number] | [boolean, boolean, boolean]; + /** + * Number of atomic layers in a structural component + */ + thickness?: number; + /** + * Vacuum thickness in Angstroms + */ + vacuum?: number; + /** + * Supercell matrix for xy plane transformations + * + * @minItems 2 + * @maxItems 2 + */ + xy_supercell_matrix?: [[number, number], [number, number]]; + /** + * Whether to use conventional cell + */ + use_conventional_cell?: boolean; + /** + * Whether to make z-axis orthogonal + */ + use_orthogonal_z?: boolean; + /** + * Whether to make the slab primitive + */ + make_primitive?: boolean; + }; + /** + * Defines a specific termination of a slab + */ + slab_termination?: { + /** + * Chemical elements at the termination + */ + chemical_elements: string; + /** + * Space group symmetry designation for the termination + */ + space_group_symmetry_label: string; + }; +} +/** Schema dist/js/schema/materials_category/defects/zero_dimensional/adatom_configuration.json */ +/** + * Base configuration for adatom defects on a surface + */ +export interface AdatomConfigurationSchema { + defect_type?: "adatom"; + /** + * Position on the surface in 2D crystal coordinates + * + * @minItems 2 + * @maxItems 2 + */ + position_on_surface: [number, number]; + /** + * Distance from the surface in Angstroms + */ + distance_z: number; + /** + * Chemical element of the adatom + */ + chemical_element: string; + crystal: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; +} +/** Schema dist/js/schema/materials_category/defects/zero_dimensional/defect_pair_configuration.json */ +/** + * Configuration for a pair of point defects + */ +export interface PointDefectPairConfigurationSchema { + defect_type?: "pair"; + /** + * Configuration for the first defect + */ + primary_defect_configuration: { + defect_type: "vacancy" | "substitution" | "interstitial" | "adatom"; + /** + * The crystal coordinate of the defect + * + * @minItems 3 + * @maxItems 3 + */ + coordinate: [number, number, number]; + /** + * The chemical element for substitution or interstitial defects + */ + chemical_element?: string; + /** + * Whether coordinates are in cartesian rather than fractional coordinates + */ + use_cartesian_coordinates?: boolean; + placement_method?: "coordinate" | "closest_site" | "equidistant" | "crystal_site" | "voronoi_site"; + crystal: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + } | { + defect_type?: "adatom"; + /** + * Position on the surface in 2D crystal coordinates + * + * @minItems 2 + * @maxItems 2 + */ + position_on_surface: [number, number]; + /** + * Distance from the surface in Angstroms + */ + distance_z: number; + /** + * Chemical element of the adatom + */ + chemical_element: string; + crystal: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + }; + /** + * Configuration for the second defect + */ + secondary_defect_configuration: { + defect_type: "vacancy" | "substitution" | "interstitial" | "adatom"; + /** + * The crystal coordinate of the defect + * + * @minItems 3 + * @maxItems 3 + */ + coordinate: [number, number, number]; + /** + * The chemical element for substitution or interstitial defects + */ + chemical_element?: string; + /** + * Whether coordinates are in cartesian rather than fractional coordinates + */ + use_cartesian_coordinates?: boolean; + placement_method?: "coordinate" | "closest_site" | "equidistant" | "crystal_site" | "voronoi_site"; + crystal: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + } | { + defect_type?: "adatom"; + /** + * Position on the surface in 2D crystal coordinates + * + * @minItems 2 + * @maxItems 2 + */ + position_on_surface: [number, number]; + /** + * Distance from the surface in Angstroms + */ + distance_z: number; + /** + * Chemical element of the adatom + */ + chemical_element: string; + crystal: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + }; + crystal: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; +} +/** Schema dist/js/schema/materials_category/defects/zero_dimensional/point_defect_configuration.json */ +/** + * Configuration for point defects in a crystal + */ +export interface PointDefectConfigurationSchema { + defect_type: "vacancy" | "substitution" | "interstitial" | "adatom"; + /** + * The crystal coordinate of the defect + * + * @minItems 3 + * @maxItems 3 + */ + coordinate: [number, number, number]; + /** + * The chemical element for substitution or interstitial defects + */ + chemical_element?: string; + /** + * Whether coordinates are in cartesian rather than fractional coordinates + */ + use_cartesian_coordinates?: boolean; + placement_method?: "coordinate" | "closest_site" | "equidistant" | "crystal_site" | "voronoi_site"; + crystal: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; +} +/** Schema dist/js/schema/materials_category/defects/zero_dimensional/slab_point_defect_configuration.json */ +/** + * Configuration for point defects on a slab surface + */ +export interface SlabPointDefectConfigurationSchema { + /** + * Position on the slab surface in 2D crystal coordinates + * + * @minItems 2 + * @maxItems 2 + */ + position_on_surface: [number, number]; + /** + * Distance from the surface in Angstroms + */ + distance_z: number; + /** + * Number of layers to add to the slab + */ + number_of_added_layers?: number; + crystal: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + defect_type: "vacancy" | "substitution" | "interstitial" | "adatom"; + /** + * The crystal coordinate of the defect + * + * @minItems 3 + * @maxItems 3 + */ + coordinate: [number, number, number]; + /** + * The chemical element for substitution or interstitial defects + */ + chemical_element?: string; + /** + * Whether coordinates are in cartesian rather than fractional coordinates + */ + use_cartesian_coordinates?: boolean; + placement_method?: "coordinate" | "closest_site" | "equidistant" | "crystal_site" | "voronoi_site"; +} +/** Schema dist/js/schema/materials_category/multi_material/interfaces/configuration.json */ +/** + * Configuration for an interface between two slabs + */ +export interface InterfaceConfigurationSchema { + /** + * Configuration for creating a slab from a bulk material + */ + film_configuration: { + bulk: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + /** + * Miller indices for crystallographic plane designation + */ + miller_indices?: [number, number, number] | [boolean, boolean, boolean]; + /** + * Number of atomic layers in a structural component + */ + thickness?: number; + /** + * Vacuum thickness in Angstroms + */ + vacuum?: number; + /** + * Supercell matrix for xy plane transformations + * + * @minItems 2 + * @maxItems 2 + */ + xy_supercell_matrix?: [[number, number], [number, number]]; + /** + * Whether to use conventional cell + */ + use_conventional_cell?: boolean; + /** + * Whether to make z-axis orthogonal + */ + use_orthogonal_z?: boolean; + /** + * Whether to make the slab primitive + */ + make_primitive?: boolean; + }; + /** + * Configuration for creating a slab from a bulk material + */ + substrate_configuration: { + bulk: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + /** + * Miller indices for crystallographic plane designation + */ + miller_indices?: [number, number, number] | [boolean, boolean, boolean]; + /** + * Number of atomic layers in a structural component + */ + thickness?: number; + /** + * Vacuum thickness in Angstroms + */ + vacuum?: number; + /** + * Supercell matrix for xy plane transformations + * + * @minItems 2 + * @maxItems 2 + */ + xy_supercell_matrix?: [[number, number], [number, number]]; + /** + * Whether to use conventional cell + */ + use_conventional_cell?: boolean; + /** + * Whether to make z-axis orthogonal + */ + use_orthogonal_z?: boolean; + /** + * Whether to make the slab primitive + */ + make_primitive?: boolean; + }; + /** + * Defines a specific termination of a slab + */ + film_termination: { + /** + * Chemical elements at the termination + */ + chemical_elements: string; + /** + * Space group symmetry designation for the termination + */ + space_group_symmetry_label: string; + }; + /** + * Defines a specific termination of a slab + */ + substrate_termination: { + /** + * Chemical elements at the termination + */ + chemical_elements: string; + /** + * Space group symmetry designation for the termination + */ + space_group_symmetry_label: string; + }; + /** + * The distance between the film and substrate in Angstroms + */ + distance_z?: number; + /** + * Vacuum thickness in Angstroms + */ + vacuum?: number; +} +/** Schema dist/js/schema/materials_category/multi_material/interfaces/nanoribbon/configuration.json */ +/** + * Configuration for creating a twisted interface between two nanoribbons + */ +export interface NanoRibbonTwistedInterfaceConfigurationSchema { + /** + * Width of the nanoribbon in unit cells + */ + ribbon_width?: number; + /** + * Length of the nanoribbon in unit cells + */ + ribbon_length?: number; + /** + * Vacuum thickness in Angstroms + */ + vacuum_x?: number; + /** + * Vacuum thickness in Angstroms + */ + vacuum_y?: number; + film: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + substrate?: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + /** + * Twist angle in degrees + */ + twist_angle?: number; + /** + * Vertical distance between layers in Angstroms + */ + distance_z?: number; + /** + * Vacuum thickness in Angstroms + */ + vacuum?: number; +} +/** Schema dist/js/schema/materials_category/multi_material/interfaces/twisted/configuration.json */ +/** + * Configuration for creating a twisted interface between two layers + */ +export interface TwistedInterfaceConfigurationSchema { + film: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + substrate?: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + /** + * Twist angle in degrees + */ + twist_angle?: number; + /** + * Vertical distance between layers in Angstroms + */ + distance_z?: number; + /** + * Vacuum thickness in Angstroms + */ + vacuum?: number; +} +/** Schema dist/js/schema/materials_category/perturbation/configuration.json */ +/** + * Configuration for applying geometric perturbation to a material + */ +export interface PerturbationConfigurationSchema { + material: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + /** + * The perturbation function to apply + */ + perturbation_function: { + /** + * The type of function holder + */ + type: "PerturbationFunctionHolder"; + /** + * String representation of the mathematical function + */ + function: string; + /** + * List of variable names used in the function + */ + variables: string[]; + } | { + /** + * The type of function holder + */ + type: "SineWavePerturbationFunctionHolder"; + /** + * Amplitude of the sine wave + */ + amplitude?: number; + /** + * Wavelength of the sine wave + */ + wavelength?: number; + /** + * Phase of the sine wave + */ + phase?: number; + /** + * The axis along which the sine wave is applied + */ + axis?: "x" | "y" | "z"; + /** + * String representation of the mathematical function + */ + function: string; + /** + * List of variable names used in the function + */ + variables: string[]; + }; + /** + * Whether to use cartesian coordinates for perturbation + */ + use_cartesian_coordinates?: boolean; +} +/** + * Holds a mathematical function for geometric perturbation + * + * This interface was referenced by `PerturbationConfigurationSchema`'s JSON-Schema + * via the `definition` "perturbationFunctionHolder". + */ +export interface PerturbationFunctionHolder { + /** + * The type of function holder + */ + type: "PerturbationFunctionHolder"; + /** + * String representation of the mathematical function + */ + function: string; + /** + * List of variable names used in the function + */ + variables: string[]; +} +/** + * Holds a sine wave function for geometric perturbation + * + * This interface was referenced by `PerturbationConfigurationSchema`'s JSON-Schema + * via the `definition` "sineWavePerturbationFunctionHolder". + */ +export interface SineWavePerturbationFunctionHolder { + /** + * The type of function holder + */ + type: "SineWavePerturbationFunctionHolder"; + /** + * Amplitude of the sine wave + */ + amplitude?: number; + /** + * Wavelength of the sine wave + */ + wavelength?: number; + /** + * Phase of the sine wave + */ + phase?: number; + /** + * The axis along which the sine wave is applied + */ + axis?: "x" | "y" | "z"; + /** + * String representation of the mathematical function + */ + function: string; + /** + * List of variable names used in the function + */ + variables: string[]; +} +/** Schema dist/js/schema/materials_category/single_material/two_dimensional/slab/configuration.json */ +/** + * Configuration for creating a slab from a bulk material + */ +export interface SlabConfigurationSchema { + bulk: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + /** + * Miller indices for crystallographic plane designation + */ + miller_indices?: [number, number, number] | [boolean, boolean, boolean]; + /** + * Number of atomic layers in a structural component + */ + thickness?: number; + /** + * Vacuum thickness in Angstroms + */ + vacuum?: number; + /** + * Supercell matrix for xy plane transformations + * + * @minItems 2 + * @maxItems 2 + */ + xy_supercell_matrix?: [[number, number], [number, number]]; + /** + * Whether to use conventional cell + */ + use_conventional_cell?: boolean; + /** + * Whether to make z-axis orthogonal + */ + use_orthogonal_z?: boolean; + /** + * Whether to make the slab primitive + */ + make_primitive?: boolean; +} +/** Schema dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json */ +/** + * Configuration for nanoparticles created using ASE constructors + */ +export interface ASEBasedNanoparticleConfigurationSchema { + /** + * Enum for supported nanoparticle shapes + */ + shape: "icosahedron" | "octahedron" | "decahedron" | "simple_cubic" | "face_centered_cubic" | "body_centered_cubic" | "hexagonal_closed_packed" | "wulff_construction"; + /** + * Shape-specific parameters to pass to the ASE constructor + */ + parameters?: { + [k: string]: unknown; + }; + material: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + /** + * Vacuum padding around the nanoparticle in Angstroms + */ + vacuum_padding?: number; +} +/** Schema dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json */ +/** + * Base configuration for all nanoparticle types + */ +export interface BaseNanoparticleConfigurationSchema { + material: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + /** + * Vacuum padding around the nanoparticle in Angstroms + */ + vacuum_padding?: number; +} +/** Schema dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json */ +/** + * Configuration for nanoparticles created by filtering slabs + */ +export interface SlabBasedNanoparticleConfigurationSchema { + /** + * Size of the supercell in the xy-plane + */ + supercell_size?: number; + /** + * Miller indices for crystallographic plane designation + */ + orientation_z?: [number, number, number] | [boolean, boolean, boolean]; + material: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; + /** + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + */ + scaledHash?: string; + /** + * Corresponding ICSD id of the material + */ + icsdId?: number; + /** + * Whether to work in the finite molecular picture (usually with atomic orbital basis) + */ + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; + /** + * Vacuum padding around the nanoparticle in Angstroms + */ + vacuum_padding?: number; +} +/** Schema dist/js/schema/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json */ +/** + * Configuration for spherical nanoparticles created from slabs + */ +export interface SphereSlabBasedNanoparticleConfigurationSchema { + /** + * Radius of the spherical nanoparticle in Angstroms + */ + radius?: number; + /** + * Size of the supercell in the xy-plane + */ + supercell_size?: number; + /** + * Miller indices for crystallographic plane designation + */ + orientation_z?: [number, number, number] | [boolean, boolean, boolean]; + material: { + /** + * reduced chemical formula + */ + formula?: string; + /** + * chemical formula based on the number of atoms of each element in the supercell + */ + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; + /** + * information about a database source + */ + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; + /** + * file source with the information inside + */ + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; /** - * the element this ratio is for + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). */ - element?: string; - } | { - name?: "p-norm"; + scaledHash?: string; /** - * degree of the dimensionality of the norm + * Corresponding ICSD id of the material */ - degree?: number; - value: number; - } | { - name?: "inchi"; - value: string; - } | { - name?: "inchi_key"; - value: string; - })[]; - /** - * information about a database source - */ - external?: { + icsdId?: number; /** - * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + * Whether to work in the finite molecular picture (usually with atomic orbital basis) */ - id: string | number; + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; /** - * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + * entity identity */ - source: string; + _id?: string; /** - * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + * entity slug */ - origin: boolean; + slug?: string; + systemName?: string; /** - * Original response from external source. + * entity's schema version. Used to distinct between different schemas. */ - data?: {}; + schemaVersion?: string; /** - * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + * entity name */ - doi?: string; + name?: string; /** - * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + * Identifies that entity is defaultable */ - url?: string; + isDefault?: boolean; + metadata?: {}; }; /** - * file source with the information inside + * Vacuum padding around the nanoparticle in Angstroms */ - src?: { + vacuum_padding?: number; +} +/** Schema dist/js/schema/materials_category/single_material/zero_dimensional/nanoribbon/configuration.json */ +/** + * Configuration for building a nanoribbon from a material + */ +export interface NanoRibbonConfigurationSchema { + material: { /** - * file extension + * reduced chemical formula */ - extension?: string; + formula?: string; /** - * file name without extension + * chemical formula based on the number of atoms of each element in the supercell */ - filename: string; + unitCellFormula?: string; + basis: { + elements: { + id: number; + value: string; + /** + * Occurrence is for fractional occupations + */ + occurrence?: number; + oxidationState?: number; + }[]; + /** + * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + */ + labels?: { + id?: number; + value?: number; + }[]; + coordinates: { + id?: number; + value?: [number, number, number] | [boolean, boolean, boolean]; + }[]; + name?: string; + units?: string; + bonds?: { + /** + * indices of the two connected atoms + * + * @minItems 2 + * @maxItems 2 + */ + atomPair?: [ + { + /** + * integer id of this entry + */ + id?: number; + }, + { + /** + * integer id of this entry + */ + id?: number; + } + ]; + bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other"; + }[]; + }; + lattice: { + name?: "lattice"; + vectors?: { + /** + * lattice parameter for fractional coordinates + */ + alat?: number; + units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat"; + /** + * @minItems 3 + * @maxItems 3 + */ + a: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + b: [number, number, number]; + /** + * @minItems 3 + * @maxItems 3 + */ + c: [number, number, number]; + }; + type: "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL"; + units?: { + length?: "angstrom" | "bohr"; + angle?: "degree" | "radian"; + }; + /** + * length of the first lattice vector + */ + a: number; + /** + * length of the second lattice vector + */ + b: number; + /** + * length of the third lattice vector + */ + c: number; + /** + * angle between first and second lattice vector + */ + alpha: number; + /** + * angle between second and third lattice vector + */ + beta: number; + /** + * angle between first and third lattice vector + */ + gamma: number; + }; + derivedProperties?: ({ + name?: "volume"; + units?: "angstrom^3"; + value: number; + } | { + name?: "density"; + units?: "g/cm^3"; + value: number; + } | { + /** + * point group symbol in Schoenflies notation + */ + pointGroupSymbol?: string; + /** + * space group symbol in Hermann–Mauguin notation + */ + spaceGroupSymbol?: string; + /** + * tolerance used for symmetry calculation + */ + tolerance?: { + units?: "angstrom"; + value: number; + }; + name?: "symmetry"; + } | { + name?: "elemental_ratio"; + value: number; + /** + * the element this ratio is for + */ + element?: string; + } | { + name?: "p-norm"; + /** + * degree of the dimensionality of the norm + */ + degree?: number; + value: number; + } | { + name?: "inchi"; + value: string; + } | { + name?: "inchi_key"; + value: string; + })[]; /** - * file content as raw text + * information about a database source */ - text: string; + external?: { + /** + * ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + */ + id: string | number; + /** + * Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + */ + source: string; + /** + * Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + */ + origin: boolean; + /** + * Original response from external source. + */ + data?: {}; + /** + * Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + */ + doi?: string; + /** + * The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + */ + url?: string; + }; /** - * MD5 hash based on file content + * file source with the information inside */ - hash: string; - }; - /** - * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). - */ - scaledHash?: string; - /** - * Corresponding ICSD id of the material - */ - icsdId?: number; - /** - * Whether to work in the finite molecular picture (usually with atomic orbital basis) - */ - isNonPeriodic?: boolean; - consistencyChecks?: { + src?: { + /** + * file extension + */ + extension?: string; + /** + * file name without extension + */ + filename: string; + /** + * file content as raw text + */ + text: string; + /** + * MD5 hash based on file content + */ + hash: string; + }; /** - * Name of the consistency check that is performed, which is listed in an enum. + * Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). */ - name: "default" | "atomsTooClose" | "atomsOverlap"; + scaledHash?: string; /** - * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + * Corresponding ICSD id of the material */ - key: string; + icsdId?: number; /** - * Severity level of the problem, which is used in UI to differentiate. + * Whether to work in the finite molecular picture (usually with atomic orbital basis) */ - severity: "info" | "warning" | "error"; + isNonPeriodic?: boolean; + consistencyChecks?: { + /** + * Name of the consistency check that is performed, which is listed in an enum. + */ + name: "default" | "atomsTooClose" | "atomsOverlap"; + /** + * Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + */ + key: string; + /** + * Severity level of the problem, which is used in UI to differentiate. + */ + severity: "info" | "warning" | "error"; + /** + * Message generated by the consistency check describing the problem. + */ + message: string; + }[]; /** - * Message generated by the consistency check describing the problem. + * entity identity */ - message: string; - }[]; + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; + /** + * entity name + */ + name?: string; + /** + * Identifies that entity is defaultable + */ + isDefault?: boolean; + metadata?: {}; + }; /** - * entity identity + * The width of the nanoribbon in number of unit cells */ - _id?: string; + width: number; /** - * entity slug + * The length of the nanoribbon in number of unit cells */ - slug?: string; - systemName?: string; + length: number; /** - * entity's schema version. Used to distinct between different schemas. + * The width of the vacuum region in number of unit cells */ - schemaVersion?: string; + vacuum_width?: number; /** - * entity name + * The length of the vacuum region in number of unit cells */ - name?: string; + vacuum_length?: number; /** - * Identifies that entity is defaultable + * Enum for nanoribbon edge types */ - isDefault?: boolean; - metadata?: {}; + edge_type?: "zigzag" | "armchair"; } /** Schema dist/js/schema/method/categorized_method.json */ export interface CategorizedMethod { @@ -17394,6 +26590,63 @@ export interface TheSourceOfAPropertyThisCouldBeAnArticleASimulationOnExabyteAnE }[]; }; } +/** Schema dist/js/schema/reusable/material/slab/enums.json */ +export interface ReusableMaterialSlabEnums { + [k: string]: unknown; +} +/** Schema dist/js/schema/reusable/material/slab/miller_indices.json */ +/** + * Miller indices for crystallographic plane designation + */ +export type MillerIndicesSchema = [number, number, number] | [boolean, boolean, boolean]; +/** Schema dist/js/schema/reusable/material/slab/repetitions.json */ +/** + * Number of unit cells to repeat in each direction for a crystal structure + * + * @minItems 3 + * @maxItems 3 + */ +export type CrystalRepetitionsSchema = [number, number, number]; +/** Schema dist/js/schema/reusable/material/slab/termination.json */ +/** + * Defines a specific termination of a slab + */ +export interface TerminationSchema { + /** + * Chemical elements at the termination + */ + chemical_elements: string; + /** + * Space group symmetry designation for the termination + */ + space_group_symmetry_label: string; +} +/** Schema dist/js/schema/reusable/material/slab/thickness.json */ +/** + * Number of atomic layers in a structural component + */ +export type ThicknessSchema = number; +/** Schema dist/js/schema/reusable/material/slab/vacuum.json */ +/** + * Vacuum thickness in Angstroms + */ +export type VacuumSchema = number; +/** Schema dist/js/schema/reusable/material/supercell_matrix_2d.json */ +/** + * Supercell matrix for xy plane transformations + * + * @minItems 2 + * @maxItems 2 + */ +export type SupercellMatrix2DSchema = [[number, number], [number, number]]; +/** Schema dist/js/schema/reusable/material/supercell_matrix_3d.json */ +/** + * 3x3 matrix of integers for transforming a unit cell into a supercell + * + * @minItems 3 + * @maxItems 3 + */ +export type SupercellMatrix3DSchema = [[number, number, number], [number, number, number], [number, number, number]]; /** Schema dist/js/schema/software/application.json */ export interface ApplicationSchemaBase { /** From 36e34e58026a9b4c33081d40abe36c889ac65434 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Wed, 26 Mar 2025 12:13:20 -0700 Subject: [PATCH 22/25] chore: generate src --- src/py/mat3ra/esse/data/schemas.py | 2 +- .../esse/models/core/reusable/energy.py | 4 +- src/py/mat3ra/esse/models/element.py | 12 +- .../mat3ra/esse/models/material/__init__.py | 34 +- .../esse/models/material/builders/__init__.py | 5 + .../models/material/builders/base/__init__.py | 5 + .../builders/base/selector_parameters.py | 16 + .../material/builders/defects/__init__.py | 3 + .../point_defect_builder_parameters.py | 16 + .../defects/slab_defect_builder_parameters.py | 20 + ...stitial_point_defect_builder_parameters.py | 32 + .../multi_material/interfaces/__init__.py | 3 + .../interfaces/simple/__init__.py | 5 + .../interfaces/simple/builder_parameters.py | 20 + .../slab_grain_boundary_builder_parameters.py | 41 + .../interfaces/strain_matching/__init__.py | 3 + .../strain_matching/builder_parameters.py | 16 + ...n_matching_interface_builder_parameters.py | 37 + .../zsl_strain_matching_parameters.py | 28 + ...rface_grain_boundary_builder_parameters.py | 36 + .../interfaces/twisted/__init__.py | 3 + ...ce_twisted_interface_builder_parameters.py | 28 + .../coordination_based/__init__.py | 3 + .../coordination_based/builder_parameters.py | 32 + .../builders/passivation/surface/__init__.py | 3 + .../passivation/surface/builder_parameters.py | 20 + .../two_dimensional/slab/__init__.py | 3 + .../pymatgen_slab_generator_parameters.py | 28 + .../slab/selector_parameters.py | 27 + .../defects/base_defect_configuration.py | 2 +- .../island_slab_defect_configuration.py | 2 +- .../surface_grain_boundary_configuration.py | 12 +- .../terrace_slab_defect_configuration.py | 2 +- .../defects/slab_defect_configuration.py | 2 +- .../passivation_configuration.py | 2 +- .../slab_grain_boundary_configuration.py | 60 +- .../zero_dimensional/adatom_configuration.py | 2 +- .../defect_pair_configuration.py | 14 +- .../point_defect_configuration.py | 2 +- .../slab_point_defect_configuration.py | 2 +- .../interfaces/configuration.py | 44 +- .../interfaces/nanoribbon/configuration.py | 745 ++++++++++++++++++ .../interfaces/twisted/configuration.py | 729 +++++++++++++++++ .../perturbation/configuration.py | 2 +- .../two_dimensional/slab/configuration.py | 461 +++++++++++ .../nanoparticle/ase_based/configuration.py | 447 +++++++++++ .../nanoparticle/base_configuration.py | 428 ++++++++++ .../nanoparticle/slab_based/configuration.py | 436 ++++++++++ .../sphere_based/configuration.py | 440 +++++++++++ .../nanoribbon/configuration.py | 449 +++++++++++ .../derived_properties.py | 26 +- .../non_scalar/average_potential_profile.py | 8 +- .../non_scalar/band_structure.py | 8 +- .../non_scalar/charge_density_profile.py | 4 +- .../non_scalar/density_of_states.py | 8 +- .../non_scalar/phonon_dispersions.py | 8 +- .../non_scalar/phonon_dos.py | 8 +- .../non_scalar/potential_profile.py | 4 +- .../non_scalar/reaction_energy_profile.py | 4 +- .../non_scalar/total_energy_contributions.py | 100 +-- .../non_scalar/vibrational_spectrum.py | 8 +- .../scalar/electron_affinity.py | 4 +- .../scalar/fermi_energy.py | 4 +- .../scalar/formation_energy.py | 4 +- .../scalar/ionization_potential.py | 4 +- .../scalar/reaction_energy_barrier.py | 4 +- .../scalar/surface_energy.py | 4 +- .../scalar/total_energy.py | 4 +- .../scalar/valence_band_offset.py | 4 +- .../scalar/zero_point_energy.py | 4 +- .../structural/lattice/__init__.py | 4 +- .../structural/molecular_pattern.py | 8 +- .../workflow/convergence/ionic.py | 4 +- .../reusable/material/slab/miller_indices.py | 2 +- .../reusable/material/slab/repetitions.py | 8 +- .../reusable/material/slab/termination.py | 2 +- .../reusable/material/slab/thickness.py | 4 +- .../models/reusable/material/slab/vacuum.py | 4 +- .../reusable/material/supercell_matrix_2d.py | 6 +- .../reusable/material/supercell_matrix_3d.py | 6 +- 80 files changed, 4804 insertions(+), 234 deletions(-) create mode 100644 src/py/mat3ra/esse/models/material/builders/__init__.py create mode 100644 src/py/mat3ra/esse/models/material/builders/base/__init__.py create mode 100644 src/py/mat3ra/esse/models/material/builders/base/selector_parameters.py create mode 100644 src/py/mat3ra/esse/models/material/builders/defects/__init__.py create mode 100644 src/py/mat3ra/esse/models/material/builders/defects/point_defect_builder_parameters.py create mode 100644 src/py/mat3ra/esse/models/material/builders/defects/slab_defect_builder_parameters.py create mode 100644 src/py/mat3ra/esse/models/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.py create mode 100644 src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/__init__.py create mode 100644 src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/simple/__init__.py create mode 100644 src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/simple/builder_parameters.py create mode 100644 src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/slab_grain_boundary_builder_parameters.py create mode 100644 src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/__init__.py create mode 100644 src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/builder_parameters.py create mode 100644 src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.py create mode 100644 src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.py create mode 100644 src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/surface_grain_boundary_builder_parameters.py create mode 100644 src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/twisted/__init__.py create mode 100644 src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.py create mode 100644 src/py/mat3ra/esse/models/material/builders/passivation/coordination_based/__init__.py create mode 100644 src/py/mat3ra/esse/models/material/builders/passivation/coordination_based/builder_parameters.py create mode 100644 src/py/mat3ra/esse/models/material/builders/passivation/surface/__init__.py create mode 100644 src/py/mat3ra/esse/models/material/builders/passivation/surface/builder_parameters.py create mode 100644 src/py/mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/__init__.py create mode 100644 src/py/mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.py create mode 100644 src/py/mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py create mode 100644 src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/nanoribbon/configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/twisted/configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.py create mode 100644 src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoribbon/configuration.py diff --git a/src/py/mat3ra/esse/data/schemas.py b/src/py/mat3ra/esse/data/schemas.py index 4f5060914..8d6af02e7 100644 --- a/src/py/mat3ra/esse/data/schemas.py +++ b/src/py/mat3ra/esse/data/schemas.py @@ -1,2 +1,2 @@ import json -SCHEMAS = json.loads(r'''[{"$id":"3pse/db/nist-jarvis/2024.3.13/atoms","$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS Atoms schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","additionalProperties":false,"type":"object","properties":{"lattice_mat":{"type":"array","description":"Crystal lattice vectors as a 3x3 matrix, in Angstroms","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":3,"maxItems":3},"coords":{"type":"array","description":"Atomic coordinates for each atom in the unit cell","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":1},"elements":{"type":"array","description":"Atomic elements for each atom in the unit cell in the same order as `coords`","items":{"type":"string"},"minItems":1},"abc":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"angles":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"cartesian":{"type":"boolean","description":"True if the coordinates are in Cartesian space, false if in fractional space"},"props":{"type":"array","items":{"type":"string"},"description":"Additional properties for each of the atoms"}}},{"$id":"3pse/db/nist-jarvis/2024.3.13/db-entry","$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS db entry schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","additionalProperties":true,"type":"object","properties":{"atoms":{"$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS Atoms schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","additionalProperties":false,"type":"object","properties":{"lattice_mat":{"type":"array","description":"Crystal lattice vectors as a 3x3 matrix, in Angstroms","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":3,"maxItems":3},"coords":{"type":"array","description":"Atomic coordinates for each atom in the unit cell","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":1},"elements":{"type":"array","description":"Atomic elements for each atom in the unit cell in the same order as `coords`","items":{"type":"string"},"minItems":1},"abc":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"angles":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"cartesian":{"type":"boolean","description":"True if the coordinates are in Cartesian space, false if in fractional space"},"props":{"type":"array","items":{"type":"string"},"description":"Additional properties for each of the atoms"}}},"jid":{"type":"string","description":"The id of the entry in the database, e.g. JVASP-677"}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/atomic-positions","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic positions schema","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1493","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom","crystal","crystal_sg"],"default":"alat"},"values":{"type":"array","items":{"type":"object","additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom as specified in ATOMIC_SPECIES"},"x":{"type":"number","description":"atomic positions"},"y":{"type":"number","description":"atomic positions"},"z":{"type":"number","description":"atomic positions"},"if_pos(1)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(2)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(3)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1}},"required":["x","y","z"]}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/atomic-species","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic species schema","type":"object","additionalProperties":false,"properties":{"values":{"type":"array","items":{"type":"object","additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"Mass_X":{"type":"number","description":"mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"},"PseudoPot_X":{"type":"string","description":"PseudoPot_X"}}}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/cell","$schema":"http://json-schema.org/draft-07/schema#","title":"cell schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","sd","damp-pr","damp-w","bfgs"],"default":"bfgs","description":"CASE ( calculation == 'vc-relax' )"}}},{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","pr","w"],"description":"CASE ( calculation == 'vc-md' )"}}}],"properties":{"press":{"type":"number","description":"Target pressure [KBar] in a variable-cell md or relaxation run.","default":0},"wmass":{"type":"number","description":"Fictitious cell mass [amu] for variable-cell simulations (both 'vc-md' and 'vc-relax'). Default: 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD"},"cell_factor":{"type":"number","description":"Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation. Default: 2.0 for variable-cell calculations, 1.0 otherwise"},"press_conv_thr":{"type":"number","default":0.5,"description":"Convergence threshold on the pressure for variable cell relaxation ('vc-relax' : note that the other convergence thresholds for ionic relaxation apply as well)."},"cell_dofree":{"type":"string","enum":["all","ibrav","a","b","c","fixa","fixb","fixc","x","y","xy","xz","xyz","shape","volume","2Dxy","2Dshape","epitaxial_ab","epitaxial_ac","epitaxial_bc"],"default":"all","description":"Select which of the cell parameters should be moved"}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/cell-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"cell parameters schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom"],"description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"values":{"type":"object","additionalProperties":false,"properties":{"v1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"v2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"v3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/control","$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/electrons","$schema":"http://json-schema.org/draft-07/schema#","title":"electrons schema","type":"object","additionalProperties":false,"properties":{"electron_maxstep":{"type":"integer","default":100,"description":"maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops."},"exx_maxstep":{"type":"integer","default":100,"description":"maximum number of outer iterations in a scf calculation with exact exchange."},"scf_must_converge":{"type":"boolean","default":true,"description":"If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care."},"conv_thr":{"type":"number"},"adaptive_thr":{"type":"boolean","default":false,"description":"If .TRUE. this turns on the use of an adaptive conv_thr for the inner scf loops when using EXX."},"conv_thr_init":{"type":"number","description":"When adaptive_thr = .TRUE. this is the convergence threshold used for the first scf cycle."},"conv_thr_multi":{"type":"number","description":"When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: max( conv_thr, conv_thr_multi * dexx )"},"mixing_mode":{"type":"string","enum":["plain","TF","local-TF"],"default":"plain"},"mixing_beta":{"type":"number","description":"mixing factor for self-consistency"},"mixing_ndim":{"type":"integer","default":8,"description":"number of iterations used in mixing scheme"},"mixing_fixed_ns":{"type":"integer","default":0,"description":"For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term )."},"diagonalization":{"type":"string","enum":["david","cg","ppcg","paro","ParO","rmm-davidson","rmm-paro"],"default":"david"},"diago_thr_init":{"type":"number","description":"Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence)."},"diago_cg_maxiter":{"type":"integer","description":"For conjugate gradient diagonalization: max number of iterations"},"diago_ppcg_maxiter":{"type":"integer","description":"For ppcg diagonalization: max number of iterations"},"diago_david_ndim":{"type":"integer","default":2,"description":"For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_ndim":{"type":"integer","default":4,"description":"For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_conv":{"type":"boolean","default":false,"description":"If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once."},"diago_gs_nblock":{"type":"integer","default":16,"description":"For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization"},"diago_full_acc":{"type":"boolean","default":false,"description":"If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties)."},"efield":{"type":"number","description":"Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."},"efield_cart":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"efield_phase":{"type":"string","enum":["read","write","none"],"default":"none"},"startingpot":{"type":"string","enum":["atomic","file"]},"startingwfc":{"type":"string","enum":["atomic","atomic+random","random","file"],"default":"atomic+random"},"tqr":{"type":"boolean","default":false,"description":"If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"},"real_space":{"type":"boolean","default":false,"description":"If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!"}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/hubbard","$schema":"http://json-schema.org/draft-07/schema#","title":"hubbard schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["atomic","ortho-atomic","norm-atomic","wf","pseudo"]},"values":{"oneOf":[{"description":"IF DFT+U","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1764","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1784","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}}]}},{"description":"IF DFT+U+J","type":"array","items":{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1817","additionalProperties":false,"properties":{"paramType":{"type":"string","enum":["U","J","B","E2","E3"],"description":"character describing the type of Hubbard parameter allowed values: U, J and either B (for d-orbitals) or E2 and E3 (for f-orbitals)"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"paramValue":{"type":"number","description":"value of the J0 parameter (in eV)"}}}},{"description":"IF DFT+U+V","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1847","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1865","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1884","additionalProperties":false,"properties":{"V":{"type":"string","enum":["V"],"description":"string constant \"V\"; indicates the specs for the V parameter will be given"},"label(I)":{"type":"string","description":"label of the atom I (as defined in ATOMIC_SPECIES)"},"manifold(I)":{"type":"string","description":"specs of the manifold for atom I (e.g., 3d, 2p...)"},"label(J)":{"type":"string","description":"label of the atom J (as defined in ATOMIC_SPECIES)"},"manifold(J)":{"type":"string","description":"specs of the manifold for atom J (e.g., 3d, 2p...)"},"I":{"type":"integer","description":"index of the atom I"},"J":{"type":"integer","description":"index of the atom J"},"v_val(I,J)":{"type":"number","description":"value of the V parameter for the atom pair I,J (in eV)"}}}]}}]}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/ions","$schema":"http://json-schema.org/draft-07/schema#","title":"ions schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp","fire"],"default":"bfgs","description":"CASE: calculation == 'relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["verlet","langevin","langevin-smc"],"default":"verlet","description":"CASE: calculation == 'md'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp"],"default":"bfgs","description":"CASE: calculation == 'vc-relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["beeman"],"default":"beeman","description":"CASE: calculation == 'vc-md'"}}}],"properties":{"ion_positions":{"type":"string","enum":["default","from_input"],"default":"default"},"ion_velocities":{"type":"string","enum":["default","from_input"],"default":"default"},"pot_extrapolation":{"type":"string","enum":["none","atomic","first_order","second_order"],"default":"atomic","description":"Used to extrapolate the potential from preceding ionic steps."},"wfc_extrapolation":{"type":"string","enum":["none","first_order","second_order"],"default":"none","description":"Used to extrapolate the wavefunctions from preceding ionic steps."},"remove_rigid_rot":{"type":"boolean","default":false,"description":"This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells."},"ion_temperature":{"type":"string","enum":["rescaling","rescale-v","rescale-T","reduce-T","berendsen","andersen","svr","initial","not_controlled"],"default":"not_controlled"},"tempw":{"type":"number","description":"Starting temperature (Kelvin) in MD runs target temperature for most thermostats.","default":300},"tolp":{"type":"number","description":"Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.","default":100},"delta_t":{"type":"number","default":1},"nraise":{"type":"integer","default":1},"refold_pos":{"type":"boolean","default":false,"description":"This keyword applies only in the case of molecular dynamics or damped dynamics. If true the ions are refolded at each step into the supercell."},"upscale":{"type":"number","description":"Max reduction factor for conv_thr during structural optimization conv_thr is automatically reduced when the relaxation approaches convergence so that forces are still accurate, but conv_thr will not be reduced to less that conv_thr / upscale.","default":100},"bfgs_ndim":{"type":"integer","default":1,"description":"Number of old forces and displacements vectors used in the PULAY mixing of the residual vectors obtained on the basis of the inverse hessian matrix given by the BFGS algorithm."},"trust_radius_max":{"type":"number","description":"Maximum ionic displacement in the structural relaxation. (bfgs only)","default":0.8},"trust_radius_min":{"type":"number","description":"Minimum ionic displacement in the structural relaxation BFGS is reset when trust_radius < trust_radius_min. (bfgs only)","default":0.001},"trust_radius_ini":{"type":"number","description":"Initial ionic displacement in the structural relaxation. (bfgs only)","default":0.5},"w_1":{"type":"number","default":0.01},"w_2":{"type":"number","description":"Parameters used in line search based on the Wolfe conditions. (bfgs only)","default":0.5},"fire_alpha_init":{"type":"number","description":"Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3","default":0.2},"fire_falpha":{"type":"number","description":"Scaling of the alpha mixing parameter for steps with P > 0;","default":0.99},"fire_nmin":{"type":"integer","default":5,"description":"Minimum number of steps with P > 0 before increase of dt"},"fire_f_inc":{"type":"number","description":"Factor for increasing dt","default":1.1},"fire_f_dec":{"type":"number","description":"Factor for decreasing dt","default":0.5},"fire_dtmax":{"type":"number","description":"Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt","default":10}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/k-points","$schema":"http://json-schema.org/draft-07/schema#","title":"k points schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["tpiba","automatic","crystal","gamma","tpiba_b","crystal_b","tpiba_c","crystal_c"]},"values":{"oneOf":[{"type":"array","description":"K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c","items":{"type":"object","additionalProperties":false,"properties":{"nks":{"type":"integer","description":"Number of supplied special k-points."},"xk_x":{"type":"number"},"xk_y":{"type":"number"},"xk_z":{"type":"number"},"wk":{"type":"number"}}}},{"type":"object","description":"K_POINTS automatic","additionalProperties":false,"properties":{"nk1":{"type":"integer","description":"Number of supplied special k-points."},"nk2":{"type":"integer","description":"Number of supplied special k-points."},"nk3":{"type":"integer","description":"Number of supplied special k-points."},"sk1":{"type":"integer","description":"Number of supplied special k-points."},"sk2":{"type":"integer","description":"Number of supplied special k-points."},"sk3":{"type":"integer","description":"Number of supplied special k-points."}}},{"type":"null","description":"K_POINTS gamma"}]}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/system","$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","additionalProperties":false,"anyOf":[{"properties":{"celldm":{"type":"array","items":{"type":"number"},"minItems":6,"maxItems":6}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. Must be .gt. ecutwfc. Not implemented for stress calculation and for US-PP and PAW pseudopotentials."},"nr1":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr2":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr3":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr1s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr2s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr3s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nosym":{"type":"boolean","default":false},"nosym_evc":{"type":"boolean","default":false},"noinv":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of k => -k symmetry (time reversal) in k-point generation"},"no_t_rev":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of magnetic symmetry operations that consist in a rotation + time reversal."},"force_symmorphic":{"type":"boolean","default":false,"description":"if (.TRUE.) force the symmetry group to be symmorphic by disabling symmetry operations having an associated fractionary translation"},"use_all_frac":{"type":"boolean","default":false},"occupations":{"type":"string","enum":["smearing","tetrahedra","tetrahedra_lin","tetrahedra_opt","fixed","from_input"]},"one_atom_occupations":{"type":"boolean","default":false},"starting_spin_angle":{"type":"boolean","default":false},"degauss_cond":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in the conduction manifold in a two-chemical potential calculation (twochem=.true.)."},"nelec_cond":{"type":"number","default":0,"description":"Number of electrons placed in the conduction manifold in a two-chemical potential calculation (twochem=.true.). Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost."},"sci_vb":{"type":"number","default":0,"description":"Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"sci_cb":{"type":"number","default":0,"description":"Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"noncolin":{"type":"boolean","default":false,"description":"if .true. the program will perform a noncollinear calculation."},"ecfixed":{"type":"number","default":0},"qcutz":{"type":"number","default":0},"q2sigma":{"type":"number","default":0.1},"input_dft":{"type":"string","description":"Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"},"ace":{"type":"boolean","default":true,"description":"Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092"},"exx_fraction":{"type":"number","description":"Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."},"screening_parameter":{"type":"number","default":0.106,"description":"screening_parameter for HSE like hybrid functionals."},"exxdiv_treatment":{"type":"string","default":"gygi-baldereschi","enum":["gygi-baldereschi","vcut_spherical","vcut_ws","none"]},"x_gamma_extrapolation":{"type":"boolean","default":true,"description":"Specific for EXX. If .true., extrapolate the G=0 term of the potential"},"ecutvcut":{"type":"number","description":"Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors."},"nqx1":{"type":"integer","default":0,"description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx2":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx3":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"localization_thr":{"type":"number","default":0,"description":"Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation"},"Hubbard_occ":{"type":"array","items":{"type":"array","items":[{"type":"integer","minimum":1},{"type":"integer","minimum":1,"maximum":3},{"type":"number"}],"minItems":3,"maxItems":3}},"Hubbard_alpha":{"type":"array","items":{"type":"number","default":0}},"Hubbard_beta":{"type":"array","items":{"type":"number","default":0}},"starting_ns_eigenvalue":{"type":"array","items":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"dmft":{"type":"boolean","default":false,"description":"If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types."},"angle2":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only."},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","items":{"type":"number","default":0},"maxItems":3,"minItems":3},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}},"required":["ibrav","nat","ntyp","ecutwfc"]},{"$id":"3pse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","additionalProperties":false,"type":"object","properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","additionalProperties":false,"anyOf":[{"properties":{"celldm":{"type":"array","items":{"type":"number"},"minItems":6,"maxItems":6}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. Must be .gt. ecutwfc. Not implemented for stress calculation and for US-PP and PAW pseudopotentials."},"nr1":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr2":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr3":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr1s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr2s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr3s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nosym":{"type":"boolean","default":false},"nosym_evc":{"type":"boolean","default":false},"noinv":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of k => -k symmetry (time reversal) in k-point generation"},"no_t_rev":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of magnetic symmetry operations that consist in a rotation + time reversal."},"force_symmorphic":{"type":"boolean","default":false,"description":"if (.TRUE.) force the symmetry group to be symmorphic by disabling symmetry operations having an associated fractionary translation"},"use_all_frac":{"type":"boolean","default":false},"occupations":{"type":"string","enum":["smearing","tetrahedra","tetrahedra_lin","tetrahedra_opt","fixed","from_input"]},"one_atom_occupations":{"type":"boolean","default":false},"starting_spin_angle":{"type":"boolean","default":false},"degauss_cond":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in the conduction manifold in a two-chemical potential calculation (twochem=.true.)."},"nelec_cond":{"type":"number","default":0,"description":"Number of electrons placed in the conduction manifold in a two-chemical potential calculation (twochem=.true.). Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost."},"sci_vb":{"type":"number","default":0,"description":"Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"sci_cb":{"type":"number","default":0,"description":"Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"noncolin":{"type":"boolean","default":false,"description":"if .true. the program will perform a noncollinear calculation."},"ecfixed":{"type":"number","default":0},"qcutz":{"type":"number","default":0},"q2sigma":{"type":"number","default":0.1},"input_dft":{"type":"string","description":"Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"},"ace":{"type":"boolean","default":true,"description":"Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092"},"exx_fraction":{"type":"number","description":"Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."},"screening_parameter":{"type":"number","default":0.106,"description":"screening_parameter for HSE like hybrid functionals."},"exxdiv_treatment":{"type":"string","default":"gygi-baldereschi","enum":["gygi-baldereschi","vcut_spherical","vcut_ws","none"]},"x_gamma_extrapolation":{"type":"boolean","default":true,"description":"Specific for EXX. If .true., extrapolate the G=0 term of the potential"},"ecutvcut":{"type":"number","description":"Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors."},"nqx1":{"type":"integer","default":0,"description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx2":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx3":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"localization_thr":{"type":"number","default":0,"description":"Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation"},"Hubbard_occ":{"type":"array","items":{"type":"array","items":[{"type":"integer","minimum":1},{"type":"integer","minimum":1,"maximum":3},{"type":"number"}],"minItems":3,"maxItems":3}},"Hubbard_alpha":{"type":"array","items":{"type":"number","default":0}},"Hubbard_beta":{"type":"array","items":{"type":"number","default":0}},"starting_ns_eigenvalue":{"type":"array","items":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"dmft":{"type":"boolean","default":false,"description":"If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types."},"angle2":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only."},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","items":{"type":"number","default":0},"maxItems":3,"minItems":3},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}},"required":["ibrav","nat","ntyp","ecutwfc"]},"&ELECTRONS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"electrons schema","type":"object","additionalProperties":false,"properties":{"electron_maxstep":{"type":"integer","default":100,"description":"maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops."},"exx_maxstep":{"type":"integer","default":100,"description":"maximum number of outer iterations in a scf calculation with exact exchange."},"scf_must_converge":{"type":"boolean","default":true,"description":"If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care."},"conv_thr":{"type":"number"},"adaptive_thr":{"type":"boolean","default":false,"description":"If .TRUE. this turns on the use of an adaptive conv_thr for the inner scf loops when using EXX."},"conv_thr_init":{"type":"number","description":"When adaptive_thr = .TRUE. this is the convergence threshold used for the first scf cycle."},"conv_thr_multi":{"type":"number","description":"When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: max( conv_thr, conv_thr_multi * dexx )"},"mixing_mode":{"type":"string","enum":["plain","TF","local-TF"],"default":"plain"},"mixing_beta":{"type":"number","description":"mixing factor for self-consistency"},"mixing_ndim":{"type":"integer","default":8,"description":"number of iterations used in mixing scheme"},"mixing_fixed_ns":{"type":"integer","default":0,"description":"For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term )."},"diagonalization":{"type":"string","enum":["david","cg","ppcg","paro","ParO","rmm-davidson","rmm-paro"],"default":"david"},"diago_thr_init":{"type":"number","description":"Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence)."},"diago_cg_maxiter":{"type":"integer","description":"For conjugate gradient diagonalization: max number of iterations"},"diago_ppcg_maxiter":{"type":"integer","description":"For ppcg diagonalization: max number of iterations"},"diago_david_ndim":{"type":"integer","default":2,"description":"For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_ndim":{"type":"integer","default":4,"description":"For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_conv":{"type":"boolean","default":false,"description":"If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once."},"diago_gs_nblock":{"type":"integer","default":16,"description":"For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization"},"diago_full_acc":{"type":"boolean","default":false,"description":"If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties)."},"efield":{"type":"number","description":"Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."},"efield_cart":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"efield_phase":{"type":"string","enum":["read","write","none"],"default":"none"},"startingpot":{"type":"string","enum":["atomic","file"]},"startingwfc":{"type":"string","enum":["atomic","atomic+random","random","file"],"default":"atomic+random"},"tqr":{"type":"boolean","default":false,"description":"If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"},"real_space":{"type":"boolean","default":false,"description":"If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!"}}},"&IONS":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"ions schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp","fire"],"default":"bfgs","description":"CASE: calculation == 'relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["verlet","langevin","langevin-smc"],"default":"verlet","description":"CASE: calculation == 'md'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp"],"default":"bfgs","description":"CASE: calculation == 'vc-relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["beeman"],"default":"beeman","description":"CASE: calculation == 'vc-md'"}}}],"properties":{"ion_positions":{"type":"string","enum":["default","from_input"],"default":"default"},"ion_velocities":{"type":"string","enum":["default","from_input"],"default":"default"},"pot_extrapolation":{"type":"string","enum":["none","atomic","first_order","second_order"],"default":"atomic","description":"Used to extrapolate the potential from preceding ionic steps."},"wfc_extrapolation":{"type":"string","enum":["none","first_order","second_order"],"default":"none","description":"Used to extrapolate the wavefunctions from preceding ionic steps."},"remove_rigid_rot":{"type":"boolean","default":false,"description":"This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells."},"ion_temperature":{"type":"string","enum":["rescaling","rescale-v","rescale-T","reduce-T","berendsen","andersen","svr","initial","not_controlled"],"default":"not_controlled"},"tempw":{"type":"number","description":"Starting temperature (Kelvin) in MD runs target temperature for most thermostats.","default":300},"tolp":{"type":"number","description":"Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.","default":100},"delta_t":{"type":"number","default":1},"nraise":{"type":"integer","default":1},"refold_pos":{"type":"boolean","default":false,"description":"This keyword applies only in the case of molecular dynamics or damped dynamics. If true the ions are refolded at each step into the supercell."},"upscale":{"type":"number","description":"Max reduction factor for conv_thr during structural optimization conv_thr is automatically reduced when the relaxation approaches convergence so that forces are still accurate, but conv_thr will not be reduced to less that conv_thr / upscale.","default":100},"bfgs_ndim":{"type":"integer","default":1,"description":"Number of old forces and displacements vectors used in the PULAY mixing of the residual vectors obtained on the basis of the inverse hessian matrix given by the BFGS algorithm."},"trust_radius_max":{"type":"number","description":"Maximum ionic displacement in the structural relaxation. (bfgs only)","default":0.8},"trust_radius_min":{"type":"number","description":"Minimum ionic displacement in the structural relaxation BFGS is reset when trust_radius < trust_radius_min. (bfgs only)","default":0.001},"trust_radius_ini":{"type":"number","description":"Initial ionic displacement in the structural relaxation. (bfgs only)","default":0.5},"w_1":{"type":"number","default":0.01},"w_2":{"type":"number","description":"Parameters used in line search based on the Wolfe conditions. (bfgs only)","default":0.5},"fire_alpha_init":{"type":"number","description":"Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3","default":0.2},"fire_falpha":{"type":"number","description":"Scaling of the alpha mixing parameter for steps with P > 0;","default":0.99},"fire_nmin":{"type":"integer","default":5,"description":"Minimum number of steps with P > 0 before increase of dt"},"fire_f_inc":{"type":"number","description":"Factor for increasing dt","default":1.1},"fire_f_dec":{"type":"number","description":"Factor for decreasing dt","default":0.5},"fire_dtmax":{"type":"number","description":"Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt","default":10}}},{"type":"null"}]},"&CELL":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"cell schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","sd","damp-pr","damp-w","bfgs"],"default":"bfgs","description":"CASE ( calculation == 'vc-relax' )"}}},{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","pr","w"],"description":"CASE ( calculation == 'vc-md' )"}}}],"properties":{"press":{"type":"number","description":"Target pressure [KBar] in a variable-cell md or relaxation run.","default":0},"wmass":{"type":"number","description":"Fictitious cell mass [amu] for variable-cell simulations (both 'vc-md' and 'vc-relax'). Default: 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD"},"cell_factor":{"type":"number","description":"Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation. Default: 2.0 for variable-cell calculations, 1.0 otherwise"},"press_conv_thr":{"type":"number","default":0.5,"description":"Convergence threshold on the pressure for variable cell relaxation ('vc-relax' : note that the other convergence thresholds for ionic relaxation apply as well)."},"cell_dofree":{"type":"string","enum":["all","ibrav","a","b","c","fixa","fixb","fixc","x","y","xy","xz","xyz","shape","volume","2Dxy","2Dshape","epitaxial_ab","epitaxial_ac","epitaxial_bc"],"default":"all","description":"Select which of the cell parameters should be moved"}}},{"type":"null"}]},"ATOMIC_SPECIES":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic species schema","type":"object","additionalProperties":false,"properties":{"values":{"type":"array","items":{"type":"object","additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"Mass_X":{"type":"number","description":"mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"},"PseudoPot_X":{"type":"string","description":"PseudoPot_X"}}}}}},"ATOMIC_POSITIONS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic positions schema","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1493","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom","crystal","crystal_sg"],"default":"alat"},"values":{"type":"array","items":{"type":"object","additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom as specified in ATOMIC_SPECIES"},"x":{"type":"number","description":"atomic positions"},"y":{"type":"number","description":"atomic positions"},"z":{"type":"number","description":"atomic positions"},"if_pos(1)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(2)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(3)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1}},"required":["x","y","z"]}}}},"K_POINTS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"k points schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["tpiba","automatic","crystal","gamma","tpiba_b","crystal_b","tpiba_c","crystal_c"]},"values":{"oneOf":[{"type":"array","description":"K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c","items":{"type":"object","additionalProperties":false,"properties":{"nks":{"type":"integer","description":"Number of supplied special k-points."},"xk_x":{"type":"number"},"xk_y":{"type":"number"},"xk_z":{"type":"number"},"wk":{"type":"number"}}}},{"type":"object","description":"K_POINTS automatic","additionalProperties":false,"properties":{"nk1":{"type":"integer","description":"Number of supplied special k-points."},"nk2":{"type":"integer","description":"Number of supplied special k-points."},"nk3":{"type":"integer","description":"Number of supplied special k-points."},"sk1":{"type":"integer","description":"Number of supplied special k-points."},"sk2":{"type":"integer","description":"Number of supplied special k-points."},"sk3":{"type":"integer","description":"Number of supplied special k-points."}}},{"type":"null","description":"K_POINTS gamma"}]}}},"CELL_PARAMETERS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"cell parameters schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom"],"description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"values":{"type":"object","additionalProperties":false,"properties":{"v1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"v2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"v3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}}}}},"HUBBARD":{"$schema":"http://json-schema.org/draft-07/schema#","title":"hubbard schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["atomic","ortho-atomic","norm-atomic","wf","pseudo"]},"values":{"oneOf":[{"description":"IF DFT+U","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1764","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1784","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}}]}},{"description":"IF DFT+U+J","type":"array","items":{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1817","additionalProperties":false,"properties":{"paramType":{"type":"string","enum":["U","J","B","E2","E3"],"description":"character describing the type of Hubbard parameter allowed values: U, J and either B (for d-orbitals) or E2 and E3 (for f-orbitals)"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"paramValue":{"type":"number","description":"value of the J0 parameter (in eV)"}}}},{"description":"IF DFT+U+V","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1847","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1865","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1884","additionalProperties":false,"properties":{"V":{"type":"string","enum":["V"],"description":"string constant \"V\"; indicates the specs for the V parameter will be given"},"label(I)":{"type":"string","description":"label of the atom I (as defined in ATOMIC_SPECIES)"},"manifold(I)":{"type":"string","description":"specs of the manifold for atom I (e.g., 3d, 2p...)"},"label(J)":{"type":"string","description":"label of the atom J (as defined in ATOMIC_SPECIES)"},"manifold(J)":{"type":"string","description":"specs of the manifold for atom J (e.g., 3d, 2p...)"},"I":{"type":"integer","description":"index of the atom I"},"J":{"type":"integer","description":"index of the atom J"},"v_val(I,J)":{"type":"number","description":"value of the V parameter for the atom pair I,J (in eV)"}}}]}}]}}}}},{"$id":"core/abstract/2d-data","$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]},{"$id":"core/abstract/2d-plot","$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]},{"$id":"core/abstract/3d-grid","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional grid schema","type":"object","properties":{"dimensions":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"shifts":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["dimensions","shifts"]},{"$id":"core/abstract/3d-tensor","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional tensor schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":3,"maxItems":3},{"$id":"core/abstract/3d-vector-basis","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]},{"$id":"core/abstract/point","$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}]},{"$id":"core/abstract/vector","$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},{"$id":"core/primitive/1d-data-series","$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}},{"$id":"core/primitive/3d-lattice","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]},{"$id":"core/primitive/array-of-3-booleans","$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3},{"$id":"core/primitive/array-of-3-numbers","$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$id":"core/primitive/array-of-ids","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},{"$id":"core/primitive/array-of-strings","$schema":"http://json-schema.org/draft-07/schema#","title":"array of strings","description":"array of strings, e.g. metadata tags","type":"array","items":{"type":"string","uniqueItems":true}},{"$id":"core/primitive/axis","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},{"$id":"core/primitive/group-info","$schema":"http://json-schema.org/draft-07/schema#","title":"Group info schema for nodes in a graph","type":"object","properties":{"groupName":{"description":"Human-readable name of group of nodes","type":"string"},"groupId":{"description":"Unique identifier of the group a node belongs to","type":"string"}}},{"$id":"core/primitive/integer-one-or-zero","$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},{"$id":"core/primitive/linked-list/base-node","$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}},{"$id":"core/primitive/linked-list/named-node","$schema":"http://json-schema.org/draft-07/schema#","title":"Named node schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}}]},{"$id":"core/primitive/linked-list/named-node-in-group","$schema":"http://json-schema.org/draft-07/schema#","title":"Named node in group schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named node schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Group info schema for nodes in a graph","type":"object","properties":{"groupName":{"description":"Human-readable name of group of nodes","type":"string"},"groupId":{"description":"Unique identifier of the group a node belongs to","type":"string"}}}]},{"$id":"core/primitive/linked-list/node-with-type","$schema":"http://json-schema.org/draft-07/schema#","title":"Typed node schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}}],"properties":{"type":{"type":"string"}}},{"$id":"core/primitive/linked-list","$schema":"http://json-schema.org/draft-07/schema#","title":"linked list schema","type":"array","items":{"type":"object","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named node schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named node in group schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named node schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Group info schema for nodes in a graph","type":"object","properties":{"groupName":{"description":"Human-readable name of group of nodes","type":"string"},"groupId":{"description":"Unique identifier of the group a node belongs to","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Typed node schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}}],"properties":{"type":{"type":"string"}}}],"uniqueItems":true}},{"$id":"core/primitive/scalar","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]},{"$id":"core/primitive/slugified-entry","$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"$id":"core/primitive/slugified-entry-or-slug","$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},{"$id":"core/primitive/string","$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]},{"$id":"core/reference/exabyte","$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$id":"core/reference/experiment/condition","$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}},"required":["name"]},{"$id":"core/reference/experiment/location","$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}},"required":["latitude","longitude"]},{"$id":"core/reference/experiment","$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}},"required":["name"]}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}},"required":["latitude","longitude"]},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}}},"required":["conditions","authors","title","method","timestamp"]},{"$id":"core/reference/literature/name","$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]},{"$id":"core/reference/literature/pages","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]},{"$id":"core/reference/literature","$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}},{"$id":"core/reference/modeling/exabyte","$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by exabyte calculation","type":"object","properties":{"type":{"enum":["exabyte"]},"title":{"description":"Human-readable title of the job","type":"string","maxLength":300},"_id":{"description":"job identifier","type":"string"},"owner":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}},"required":["title","_id","owner"]},{"$id":"core/reference/modeling","$schema":"http://json-schema.org/draft-07/schema#","title":"info for property obtained by modeling, only supports exabyte-originated data atm, but easily extendable","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by exabyte calculation","type":"object","properties":{"type":{"enum":["exabyte"]},"title":{"description":"Human-readable title of the job","type":"string","maxLength":300},"_id":{"description":"job identifier","type":"string"},"owner":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}},"required":["title","_id","owner"]}]},{"$id":"core/reference","$schema":"http://json-schema.org/draft-07/schema#","title":"reference schema (using `anyOf` instead of `oneOf` below b/c current reference schemas overlap)","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for property obtained by modeling, only supports exabyte-originated data atm, but easily extendable","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by exabyte calculation","type":"object","properties":{"type":{"enum":["exabyte"]},"title":{"description":"Human-readable title of the job","type":"string","maxLength":300},"_id":{"description":"job identifier","type":"string"},"owner":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}},"required":["title","_id","owner"]}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}},"required":["name"]}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}},"required":["latitude","longitude"]},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}}},"required":["conditions","authors","title","method","timestamp"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}]},{"$id":"core/reusable/atomic-data/per-orbital","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital","description":"Atomic properties per orbital e.g., Hubbard U parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"}}},{"$id":"core/reusable/atomic-data/per-orbital-pair","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair","description":"Atomic properties per orbital pair e.g., Hubbard V parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."}}},{"$id":"core/reusable/atomic-data/value-number","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data numeric properties","description":"Numeric value specific to atomic data","type":"object","properties":{"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}},{"$id":"core/reusable/atomic-data/value-string","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data string properties","description":"String value specific to atomic data","type":"object","properties":{"value":{"type":"string","description":"String value specific to atomic data"}}},{"$id":"core/reusable/atomic-data-per-orbital-numeric","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital","description":"Atomic properties per orbital e.g., Hubbard U parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data numeric properties","description":"Numeric value specific to atomic data","type":"object","properties":{"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}]},{"$id":"core/reusable/atomic-data-per-orbital-pair-numeric","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair","description":"Atomic properties per orbital pair e.g., Hubbard V parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data numeric properties","description":"Numeric value specific to atomic data","type":"object","properties":{"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}]},{"$id":"core/reusable/atomic-orbital","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}},{"$id":"core/reusable/atomic-scalars","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic scalars vectors schema","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}}}},{"$id":"core/reusable/atomic-strings","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic strings vectors schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"properties":{"value":{"type":"string"}}}},{"$id":"core/reusable/atomic-vectors","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},{"$id":"core/reusable/band-gap","$schema":"http://json-schema.org/draft-07/schema#","title":"band gap schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"kpointConduction":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}]},"kpointValence":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}]},"eigenvalueConduction":{"description":"eigenvalue at k-point in conduction band","type":"number"},"eigenvalueValence":{"description":"eigenvalue at k-point in valence band","type":"number"},"spin":{"type":"number"},"type":{"type":"string","enum":["direct","indirect"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}},"required":["type"]},{"$id":"core/reusable/categories","$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"core/reusable/category-path","$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},{"$id":"core/reusable/dielectric-tensor-component","$schema":"http://json-schema.org/draft-07/schema#","title":"Dielectric Tensor","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"","description":"Schema for a function of frequency yielding a nx3 matrix","type":"object","properties":{"frequencies":{"description":"Frequencies","type":"array","items":{"type":"number"}},"components":{"description":"Matrix with 3 columns, e.g. x, y, z","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}}}}],"properties":{"part":{"description":"Real or imaginary part of the dielectric tensor component","type":"string","enum":["real","imaginary"]},"spin":{"type":"number"}},"required":["part","frequencies","components"]},{"$id":"core/reusable/energy","$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]},{"$id":"core/reusable/file-metadata","$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}},{"$id":"core/reusable/frequency-function-matrix","$schema":"http://json-schema.org/draft-07/schema#","title":"","description":"Schema for a function of frequency yielding a nx3 matrix","type":"object","properties":{"frequencies":{"description":"Frequencies","type":"array","items":{"type":"number"}},"components":{"description":"Matrix with 3 columns, e.g. x, y, z","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}}}},{"$id":"core/reusable/object-storage-container-data","$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},{"$id":"definitions/units","length":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"energy":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},"surface_energy":{"enum":["eV/A^2"]},"force":{"enum":["eV/bohr","eV/angstrom","rydberg/a.u.","newton","kg*m/s^2","eV/a.u."]},"volume":{"enum":["cm^3","angstrom^3"]},"numberDensity":{"enum":["1/angstrom^3"]},"density":{"enum":["g/cm^3"]},"frequency":{"enum":["cm-1","THz","meV"]},"pressure":{"enum":["kbar","pa"]},"phononDOS":{"enum":["states/cm-1","states/THz","states/meV"]},"electronicDOS":{"enum":["states/unitcell"]},"magnetic":{"enum":["uB"]},"chargeDensity":{"enum":["e/A"]},"spectralIntensity":{"enum":["(debye/angstrom)^2","km/mol","m/mol","a.u."]}},{"$id":"element","$schema":"http://json-schema.org/draft-07/schema#","title":"element schema","type":"object","properties":{"symbol":{"description":"Element symbol.","type":"string"},"properties":{"type":"array","description":"list of elemental properties","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic radius","description":"atomic radius","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["atomic_radius"]},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"electronegativity","description":"electronegativity for the element (Pauling scale)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["electronegativity"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"ionization potential","description":"ionization potential for the element","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["ionization_potential"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}}]}}}},{"$id":"in-memory-entity/base","$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$id":"in-memory-entity/defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"Defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]},{"$id":"in-memory-entity/has-consistency-check-has-metadata-named-defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"has consistency check has metadata named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Has consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}}}}]},{"$id":"in-memory-entity/named","$schema":"http://json-schema.org/draft-07/schema#","title":"Named in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}}]},{"$id":"in-memory-entity/named-defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]},{"$id":"in-memory-entity/named-defaultable-has-metadata","$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]},{"$id":"in-memory-entity/named-defaultable-runtime-items","$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$id":"job/base","$schema":"http://json-schema.org/draft-07/schema#","title":"job base schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"rmsId":{"description":"Identity used to track jobs originated from command-line","type":"string"},"status":{"description":"job status","enum":["pre-submission","queued","submitted","active","finished","terminate-queued","terminated","error","deleted","timeout"]},"startTime":{"description":"Approximate start time of the job. e.g. within 10 min","type":"string"},"workDir":{"description":"The path to the working directory of this job, when the job originates from command-line","type":"string"},"compute":{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false}],"default":{}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},"_project":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"_material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"parent":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"runtimeContext":{"description":"Context variables that the job will have access to at runtime","type":"object"},"scopeTrack":{"description":"history of the workflow scope on each update","type":"array","items":{"type":"object","properties":{"repetition":{"type":"number"},"scope":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow scope schema","type":"object","properties":{"global":{"type":"object","additionalProperties":true},"local":{"type":"object","additionalProperties":true}},"required":["global","local"]}}}}},"required":["status","compute","_project"]},{"$id":"job/compute","$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false}],"default":{}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"$id":"job","$schema":"http://json-schema.org/draft-07/schema#","title":"job schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"job base schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"rmsId":{"description":"Identity used to track jobs originated from command-line","type":"string"},"status":{"description":"job status","enum":["pre-submission","queued","submitted","active","finished","terminate-queued","terminated","error","deleted","timeout"]},"startTime":{"description":"Approximate start time of the job. e.g. within 10 min","type":"string"},"workDir":{"description":"The path to the working directory of this job, when the job originates from command-line","type":"string"},"compute":{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false}],"default":{}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},"_project":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"_material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"parent":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"runtimeContext":{"description":"Context variables that the job will have access to at runtime","type":"object"},"scopeTrack":{"description":"history of the workflow scope on each update","type":"array","items":{"type":"object","properties":{"repetition":{"type":"number"},"scope":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow scope schema","type":"object","properties":{"global":{"type":"object","additionalProperties":true},"local":{"type":"object","additionalProperties":true}},"required":["global","local"]}}}}},"required":["status","compute","_project"]}],"properties":{"workflow":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base workflow schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}}}}],"properties":{"subworkflows":{"description":"Array of subworkflows. Subworkflow can be an instance of workflow to allow for nesting","type":"array","items":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Subworkflow","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"BaseFlow","type":"object","properties":{"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false}],"default":{}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}},"required":["name","units"]}],"properties":{"units":{"description":"Contains the Units of the subworkflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"discriminator":{"propertyName":"type"},"required":["type"]}},"model":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}},"additionalProperties":true,"required":["type","subtype","method"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"isDraft":{"description":"Defines whether to store the results/properties extracted in this unit to properties collection","type":"boolean","default":false}},"required":["model","application"]}]}},"units":{"description":"Contains the Units of the Workflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["map"]},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}},"required":["target"]}},"required":["input","workflowId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["subworkflow"]}}}],"discriminator":{"propertyName":"type"},"required":["type"]}}},"required":["units","subworkflows"]}},"required":["workflow"]},{"$id":"material/consistency-check","$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}},{"$id":"material/conventional","$schema":"http://json-schema.org/draft-07/schema#","title":"material conventional schema","type":"object","properties":{"conventional":{"type":"object"}}},{"$id":"material","$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},{"$id":"method/categorized-method","$schema":"http://json-schema.org/draft-07/schema#","title":"categorized method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"units":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}}},"required":["units"]},{"$id":"method/method-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"MethodParameters","allOf":[{"oneOf":[{"type":"object","properties":{"basisSlug":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]}}},{"type":"object","properties":{"basisSlug":{"enum":["3-21G","6-31G","6-311G"]}}},{"type":"object","properties":{"basisSlug":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}}}]}]},{"$id":"method/unit-method","$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}},{"$id":"method","$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]},{"$id":"methods-category/mathematical/diff/enum-options","finiteDifference":{"enum":["fd"]}},{"$id":"methods-category/mathematical/diff/fd","$schema":"http://json-schema.org/draft-07/schema#","title":"Finite difference method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Numerical differentiation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["diff"]}}}],"properties":{"tier2":{"enum":["fd"]}}},{"$id":"methods-category/mathematical/diff","$schema":"http://json-schema.org/draft-07/schema#","title":"Numerical differentiation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["diff"]}}},{"$id":"methods-category/mathematical/discr/enum-options","meshing":{"enum":["mesh"]}},{"$id":"methods-category/mathematical/discr/mesh/enum-options","hybridMesh":{"enum":["hybrid"]},"unstructuredMesh":{"enum":["nstruct"]},"structuredMesh":{"enum":["struct"]}},{"$id":"methods-category/mathematical/discr/mesh/hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid meshing category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meshing method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Discretization category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["discr"]}}}],"properties":{"tier2":{"enum":["mesh"]}}}],"properties":{"tier3":{"enum":["hybrid"]}}},{"$id":"methods-category/mathematical/discr/mesh/nstruct","$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category nstruct schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meshing method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Discretization category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["discr"]}}}],"properties":{"tier2":{"enum":["mesh"]}}}],"properties":{"tier3":{"enum":["nstruct"]}}},{"$id":"methods-category/mathematical/discr/mesh/struct/cartesian","$schema":"http://json-schema.org/draft-07/schema#","title":"Cartesian grid schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Structured meshing category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meshing method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Discretization category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["discr"]}}}],"properties":{"tier2":{"enum":["mesh"]}}}],"properties":{"tier3":{"enum":["struct"]}}}],"properties":{"type":{"enum":["cartesian"]}}},{"$id":"methods-category/mathematical/discr/mesh/struct/enum-options","cartesian":{"enum":["cartesian"]}},{"$id":"methods-category/mathematical/discr/mesh/struct","$schema":"http://json-schema.org/draft-07/schema#","title":"Structured meshing category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meshing method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Discretization category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["discr"]}}}],"properties":{"tier2":{"enum":["mesh"]}}}],"properties":{"tier3":{"enum":["struct"]}}},{"$id":"methods-category/mathematical/discr/mesh","$schema":"http://json-schema.org/draft-07/schema#","title":"Meshing method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Discretization category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["discr"]}}}],"properties":{"tier2":{"enum":["mesh"]}}},{"$id":"methods-category/mathematical/discr","$schema":"http://json-schema.org/draft-07/schema#","title":"Discretization category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["discr"]}}},{"$id":"methods-category/mathematical/enum-options","differentiation":{"enum":["diff"]},"discretization":{"enum":["discr"]},"functionApproximation":{"enum":["fapprx"]},"integration":{"enum":["intgr"]},"linearAlgebra":{"enum":["linalg"]},"optimization":{"enum":["opt"]},"regressionTypes":{"enum":["linear","kernel_ridge"]},"regressionSubtypes":{"enum":["least_squares","ridge"]}},{"$id":"methods-category/mathematical/fapprx/basisexp","$schema":"http://json-schema.org/draft-07/schema#","title":"Basis expansion category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category fapprx schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["fapprx"]}}}],"properties":{"tier2":{"enum":["basisExp"]}}},{"$id":"methods-category/mathematical/fapprx/enum-options","basisExpansion":{"enum":["basisExp"]},"interpolation":{"enum":["ipol"]}},{"$id":"methods-category/mathematical/fapprx/ipol/enum-options","linear":{"enum":["lin"]},"polynomial":{"enum":["poly"]},"spline":{"enum":["spline"]}},{"$id":"methods-category/mathematical/fapprx/ipol/lin","$schema":"http://json-schema.org/draft-07/schema#","title":"Linear interpolation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Interpolation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category fapprx schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["fapprx"]}}}],"properties":{"tier2":{"enum":["ipol"]}}}],"properties":{"tier3":{"enum":["lin"]}}},{"$id":"methods-category/mathematical/fapprx/ipol/poly","$schema":"http://json-schema.org/draft-07/schema#","title":"Polynomial interpolation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Interpolation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category fapprx schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["fapprx"]}}}],"properties":{"tier2":{"enum":["ipol"]}}}],"properties":{"tier3":{"enum":["poly"]}}},{"$id":"methods-category/mathematical/fapprx/ipol/spline","$schema":"http://json-schema.org/draft-07/schema#","title":"Spline interpolation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Interpolation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category fapprx schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["fapprx"]}}}],"properties":{"tier2":{"enum":["ipol"]}}}],"properties":{"tier3":{"enum":["spline"]}}},{"$id":"methods-category/mathematical/fapprx/ipol","$schema":"http://json-schema.org/draft-07/schema#","title":"Interpolation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category fapprx schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["fapprx"]}}}],"properties":{"tier2":{"enum":["ipol"]}}},{"$id":"methods-category/mathematical/fapprx","$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category fapprx schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["fapprx"]}}},{"$id":"methods-category/mathematical/intgr/analytic/enum-options","volume":{"enum":["volume"]},"volumeSubtypes":{"enum":["sphere","cube","rect-prism","tri-prism","cylinder","cone","tetrahedron","sq-pyr"]}},{"$id":"methods-category/mathematical/intgr/analytic/volume","$schema":"http://json-schema.org/draft-07/schema#","title":"Analytic volume integral category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Analytic integral category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["analytic"]}}}],"properties":{"type":{"enum":["volume"]},"subtype":{"enum":["sphere","cube","rect-prism","tri-prism","cylinder","cone","tetrahedron","sq-pyr"]}}},{"$id":"methods-category/mathematical/intgr/analytic","$schema":"http://json-schema.org/draft-07/schema#","title":"Analytic integral category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["analytic"]}}},{"$id":"methods-category/mathematical/intgr/diffeq/enum-options","firstOrder":{"enum":["order1"]},"secondOrder":{"enum":["order2"]}},{"$id":"methods-category/mathematical/intgr/diffeq/order1","$schema":"http://json-schema.org/draft-07/schema#","description":"Categories for the numerical integration of differential equations","type":"object","title":"Order1 schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical integration of differential equations schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["diffeq"]}}}],"properties":{"tier3":{"enum":["order1"]}}},{"$id":"methods-category/mathematical/intgr/diffeq/order2","$schema":"http://json-schema.org/draft-07/schema#","description":"Categories for the numerical integration of differential equations","type":"object","title":"Order2 schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical integration of differential equations schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["diffeq"]}}}],"properties":{"tier3":{"enum":["order2"]}}},{"$id":"methods-category/mathematical/intgr/diffeq","$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical integration of differential equations schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["diffeq"]}}},{"$id":"methods-category/mathematical/intgr/enum-options","analytic":{"enum":["analytic"]},"differentialEquation":{"enum":["diffeq"]},"numericalQuadrature":{"enum":["numquad"]},"transformation":{"enum":["transf"]}},{"$id":"methods-category/mathematical/intgr/numquad/enum-options","gaussQuadrature":{"enum":["gauss"]},"newtonCotes":{"enum":["newcot"]}},{"$id":"methods-category/mathematical/intgr/numquad/gauss","$schema":"http://json-schema.org/draft-07/schema#","title":"Gaussian quadrature rules schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical quadrature schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["numquad"]}}}],"properties":{"tier3":{"enum":["gauss"]}}},{"$id":"methods-category/mathematical/intgr/numquad/newcot","$schema":"http://json-schema.org/draft-07/schema#","title":"Newton-Cotes quadrature rules schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical quadrature schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["numquad"]}}}],"properties":{"tier3":{"enum":["newcot"]}}},{"$id":"methods-category/mathematical/intgr/numquad","$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical quadrature schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["numquad"]}}},{"$id":"methods-category/mathematical/intgr/transf/enum-options","fourierTransformation":{"enum":["fourier"]}},{"$id":"methods-category/mathematical/intgr/transf/fourier","$schema":"http://json-schema.org/draft-07/schema#","description":"Fourier transform methods","title":"Fourier transform methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","description":"Integral transform methods","title":"Integral transform methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["transf"]}}}],"properties":{"type":{"enum":["fourier"]}}},{"$id":"methods-category/mathematical/intgr/transf","$schema":"http://json-schema.org/draft-07/schema#","description":"Integral transform methods","title":"Integral transform methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["transf"]}}},{"$id":"methods-category/mathematical/intgr","$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}},{"$id":"methods-category/mathematical/linalg/dcomp","$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix decomposition methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["linalg"]}}}],"properties":{"tier2":{"enum":["dcomp"]}}},{"$id":"methods-category/mathematical/linalg/diag/davidson","$schema":"http://json-schema.org/draft-07/schema#","title":"Davidson diagonalization method schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix diagonalization methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["linalg"]}}}],"properties":{"tier2":{"enum":["diag"]}}}],"properties":{"type":{"enum":["davidson"]}}},{"$id":"methods-category/mathematical/linalg/diag/enum-options","davidson":{"enum":["davidson"]}},{"$id":"methods-category/mathematical/linalg/diag","$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix diagonalization methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["linalg"]}}}],"properties":{"tier2":{"enum":["diag"]}}},{"$id":"methods-category/mathematical/linalg/enum-options","decomposition":{"enum":["dcomp"]},"diagonalization":{"enum":["diag"]},"linearTransformation":{"enum":["lintra"]},"matrixFunction":{"enum":["matf"]}},{"$id":"methods-category/mathematical/linalg/lintra","$schema":"http://json-schema.org/draft-07/schema#","title":"Linear transformation methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["linalg"]}}}],"properties":{"tier2":{"enum":["lintra"]}}},{"$id":"methods-category/mathematical/linalg/matf","$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix function methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["linalg"]}}}],"properties":{"tier2":{"enum":["matf"]}}},{"$id":"methods-category/mathematical/linalg","$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["linalg"]}}},{"$id":"methods-category/mathematical/opt/diff/bracket","$schema":"http://json-schema.org/draft-07/schema#","title":"Bracket algorithms for the optimization of differentiable functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}}],"properties":{"tier3":{"enum":["bracket"]}}},{"$id":"methods-category/mathematical/opt/diff/enum-options","bracketing":{"enum":["bracket"]},"localDescent":{"enum":["local"]},"firstOrder":{"enum":["order1"]},"secondOrder":{"enum":["order2"]},"nOrder":{"enum":["ordern"]}},{"$id":"methods-category/mathematical/opt/diff/local","$schema":"http://json-schema.org/draft-07/schema#","title":"Local descent methods for the optimization of differentiable functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}}],"properties":{"tier3":{"enum":["local"]}}},{"$id":"methods-category/mathematical/opt/diff/order1","$schema":"http://json-schema.org/draft-07/schema#","title":"First order algorithms for the optimization of differentiable functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}}],"properties":{"tier3":{"enum":["order1"]}}},{"$id":"methods-category/mathematical/opt/diff/order2","$schema":"http://json-schema.org/draft-07/schema#","title":"Second order algorithms for the optimization of differentiable functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}}],"properties":{"tier3":{"enum":["order2"]}}},{"$id":"methods-category/mathematical/opt/diff/ordern/cg","$schema":"http://json-schema.org/draft-07/schema#","title":"Conjugate gradient method schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mixed order and higher order algorithms for the optimization of differentiable functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}}],"properties":{"tier3":{"enum":["ordern"]}}}],"properties":{"type":{"enum":["cg"]}}},{"$id":"methods-category/mathematical/opt/diff/ordern/enum-options","conjugateGradient":{"enum":["cg"]}},{"$id":"methods-category/mathematical/opt/diff/ordern","$schema":"http://json-schema.org/draft-07/schema#","title":"Mixed order and higher order algorithms for the optimization of differentiable functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}}],"properties":{"tier3":{"enum":["ordern"]}}},{"$id":"methods-category/mathematical/opt/diff","$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}},{"$id":"methods-category/mathematical/opt/enum-options","differentiable":{"enum":["diff"]},"nonDifferentiable":{"enum":["ndiff"]},"rootFinding":{"enum":["root"]}},{"$id":"methods-category/mathematical/opt/ndiff/direct","$schema":"http://json-schema.org/draft-07/schema#","title":"Direct algorithms for the optimization of non-differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for non-differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["ndiff"]}}}],"properties":{"tier3":{"enum":["direct"]}}},{"$id":"methods-category/mathematical/opt/ndiff/enum-options","direct":{"enum":["direct"]},"population":{"enum":["pop"]},"stochastic":{"enum":["stoch"]}},{"$id":"methods-category/mathematical/opt/ndiff/pop","$schema":"http://json-schema.org/draft-07/schema#","title":"Population algorithms for the optmization of non-differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for non-differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["ndiff"]}}}],"properties":{"tier3":{"enum":["pop"]}}},{"$id":"methods-category/mathematical/opt/ndiff/stoch","$schema":"http://json-schema.org/draft-07/schema#","title":"Stochastic algorithms for the optmization of non-differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for non-differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["ndiff"]}}}],"properties":{"tier3":{"enum":["stoch"]}}},{"$id":"methods-category/mathematical/opt/ndiff","$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for non-differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["ndiff"]}}},{"$id":"methods-category/mathematical/opt/root/bracket","$schema":"http://json-schema.org/draft-07/schema#","title":"Bracketing method for finding roots category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Root finding category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["root"]}}}],"properties":{"tier3":{"enum":["bracket"]}}},{"$id":"methods-category/mathematical/opt/root/enum-options","iterative":{"enum":["iterative"]},"bracketing":{"enum":["bracket"]}},{"$id":"methods-category/mathematical/opt/root/iter","$schema":"http://json-schema.org/draft-07/schema#","title":"Iterative method for root finding category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Root finding category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["root"]}}}],"properties":{"tier3":{"enum":["iterative"]}}},{"$id":"methods-category/mathematical/opt/root","$schema":"http://json-schema.org/draft-07/schema#","title":"Root finding category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["root"]}}},{"$id":"methods-category/mathematical/opt","$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}},{"$id":"methods-category/mathematical/regression","$schema":"http://json-schema.org/draft-07/schema#","title":"linear methods category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"type":{"enum":["linear","kernel_ridge"]},"subtype":{"enum":["least_squares","ridge"]}}},{"$id":"methods-category/physical/enum-options","quantumMechanical":{"enum":["qm"]}},{"$id":"methods-category/physical/qm/enum-options","wavefunction":{"enum":["wf"]}},{"$id":"methods-category/physical/qm/wf/ao/dunning","$schema":"http://json-schema.org/draft-07/schema#","title":"Dunning correlation-consistent basis set category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["ao"]},"subtype":{"enum":["pople","dunning","other"]}}}],"properties":{"subtype":{"enum":["dunning"]}}},{"$id":"methods-category/physical/qm/wf/ao/other","$schema":"http://json-schema.org/draft-07/schema#","title":"Other (neither Pople nor Dunning) basis set category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["ao"]},"subtype":{"enum":["pople","dunning","other"]}}}],"properties":{"subtype":{"enum":["other"]}}},{"$id":"methods-category/physical/qm/wf/ao/pople","$schema":"http://json-schema.org/draft-07/schema#","title":"Pople basis set category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["ao"]},"subtype":{"enum":["pople","dunning","other"]}}}],"properties":{"subtype":{"enum":["pople"]}}},{"$id":"methods-category/physical/qm/wf/ao","$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["ao"]},"subtype":{"enum":["pople","dunning","other"]}}},{"$id":"methods-category/physical/qm/wf/enum-options","planewave":{"enum":["pw"]},"atomicOrbital":{"enum":["ao"]},"wavelet":{"enum":["wvl"]},"smearing":{"enum":["smearing"]},"tetrahedron":{"enum":["tetrahedron"]},"pseudization":{"enum":["psp"]},"pseudoSubtypes":{"enum":["us","nc","nc-fr","paw","coulomb"]},"smearingSubtypes":{"enum":["gaussian","marzari-vanderbilt","methfessel-paxton","fermi-dirac"]},"tetrahedronSubtypes":{"enum":["linear","optimized","bloechl"]},"aoTypes":{"enum":["pople","dunning","other"]}},{"$id":"methods-category/physical/qm/wf/psp","$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["psp"]},"subtype":{"enum":["us","nc","nc-fr","paw","coulomb"]}}},{"$id":"methods-category/physical/qm/wf/pw","$schema":"http://json-schema.org/draft-07/schema#","title":"Plane wave catgeory schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["pw"]}}},{"$id":"methods-category/physical/qm/wf/smearing","$schema":"http://json-schema.org/draft-07/schema#","title":"Smearing methods category schema","description":"Approximating Heaviside step function with smooth function","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["smearing"]},"subtype":{"enum":["gaussian","marzari-vanderbilt","methfessel-paxton","fermi-dirac"]}}},{"$id":"methods-category/physical/qm/wf/tetrahedron","$schema":"http://json-schema.org/draft-07/schema#","title":"Tetrahedron method for Brillouin zone integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["tetrahedron"]},"subtype":{"enum":["linear","optimized","bloechl"]}}},{"$id":"methods-category/physical/qm/wf","$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}},{"$id":"methods-category/physical/qm","$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}},{"$id":"methods-directory/legacy/localorbital","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method localorbital","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}],"properties":{"type":{"enum":["localorbital"]},"subtype":{"enum":["pople"]}}},{"$id":"methods-directory/legacy/pseudopotential","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method pseudopotential","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}],"properties":{"type":{"enum":["pseudopotential"]},"subtype":{"enum":["paw","nc","us","any"]}}},{"$id":"methods-directory/legacy/regression","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method regression","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}],"properties":{"type":{"enum":["linear","kernel_ridge"]},"subtype":{"enum":["least_squares","ridge"]},"precision":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision","type":"object","properties":{"perProperty":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}},"required":["trainingError"]}}}},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression data","type":"object","properties":{"perProperty":{"type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["intercept","perFeature"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["xFit","dualCoefficients","perFeature"]}]}},"dataSet":{"$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}},"required":["exabyteIds"]}}}},"required":["precision","data"]},{"$id":"methods-directory/legacy/unknown","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method unknown","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}],"properties":{"type":{"enum":["unknown"]},"subtype":{"enum":["unknown"]}}},{"$id":"methods-directory/mathematical/cg","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit method conjugate gradient","description":"conjugate gradient method schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Conjugate gradient method schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mixed order and higher order algorithms for the optimization of differentiable functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}}],"properties":{"tier3":{"enum":["ordern"]}}}],"properties":{"type":{"enum":["cg"]}}}},"required":["categories"]},{"$id":"methods-directory/mathematical/davidson","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit method davidson schema","description":"Davidson diagonalization method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Davidson diagonalization method schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix diagonalization methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["linalg"]}}}],"properties":{"tier2":{"enum":["diag"]}}}],"properties":{"type":{"enum":["davidson"]}}}},"required":["categories"]},{"$id":"methods-directory/mathematical/regression/data","$schema":"http://json-schema.org/draft-07/schema#","title":"regression data","type":"object","properties":{"perProperty":{"type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["intercept","perFeature"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["xFit","dualCoefficients","perFeature"]}]}},"dataSet":{"$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}},"required":["exabyteIds"]}}},{"$id":"methods-directory/mathematical/regression/dataset","$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}},"required":["exabyteIds"]},{"$id":"methods-directory/mathematical/regression/kernel-ridge/data-per-property","$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["xFit","dualCoefficients","perFeature"]},{"$id":"methods-directory/mathematical/regression/linear/data-per-property","$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["intercept","perFeature"]},{"$id":"methods-directory/mathematical/regression/per-feature-item","$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]},{"$id":"methods-directory/mathematical/regression/precision","$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision","type":"object","properties":{"perProperty":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}},"required":["trainingError"]}}}},{"$id":"methods-directory/mathematical/regression/precision-per-property","$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}},"required":["trainingError"]},{"$id":"methods-directory/mathematical/regression","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method regression","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear methods category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"type":{"enum":["linear","kernel_ridge"]},"subtype":{"enum":["least_squares","ridge"]}}},"precision":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision","type":"object","properties":{"perProperty":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}},"required":["trainingError"]}}}},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression data","type":"object","properties":{"perProperty":{"type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["intercept","perFeature"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["xFit","dualCoefficients","perFeature"]}]}},"dataSet":{"$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}},"required":["exabyteIds"]}}}},"required":["categories","precision","data"]},{"$id":"methods-directory/physical/ao/dunning","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method ao dunning","description":"Dunning correlation-consistent basis set unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dunning correlation-consistent basis set category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["ao"]},"subtype":{"enum":["pople","dunning","other"]}}}],"properties":{"subtype":{"enum":["dunning"]}}},"parameters":{"allOf":[{"type":"object","properties":{"basisSlug":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]}}}]}},"required":["categories"],"definitions":{"ao-basis-dunning":{"type":"object","properties":{"basisSlug":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]}}}}},{"$id":"methods-directory/physical/ao/enum-options","popleAoBasis":{"enum":["3-21G","6-31G","6-311G"]},"dunningAoBasis":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]},"otherAoBasis":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}},{"$id":"methods-directory/physical/ao/other","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method ao other","description":"Other (neither Pople nor Dunning) basis set unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Other (neither Pople nor Dunning) basis set category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["ao"]},"subtype":{"enum":["pople","dunning","other"]}}}],"properties":{"subtype":{"enum":["other"]}}},"parameters":{"allOf":[{"type":"object","properties":{"basisSlug":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}}}]}},"required":["categories"],"definitions":{"ao-basis-other":{"type":"object","properties":{"basisSlug":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}}}}},{"$id":"methods-directory/physical/ao/pople","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method ao pople","description":"Pople basis set unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Pople basis set category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["ao"]},"subtype":{"enum":["pople","dunning","other"]}}}],"properties":{"subtype":{"enum":["pople"]}}},"parameters":{"allOf":[{"type":"object","properties":{"basisSlug":{"enum":["3-21G","6-31G","6-311G"]}}}]}},"required":["categories"],"definitions":{"ao-basis-pople":{"type":"object","properties":{"basisSlug":{"enum":["3-21G","6-31G","6-311G"]}}}}},{"$id":"methods-directory/physical/psp/file","$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential file","type":"object","properties":{"slug":{"enum":["pseudopotential"]},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"File data item","type":"object","properties":{"element":{"type":"string","description":"chemical element"},"hash":{"type":"string","description":"MD5 hash of the pseudopotential file"},"type":{"enum":["us","nc","nc-fr","paw","coulomb"]},"source":{"type":"string","description":"explains where this came from"},"version":{"type":"string","description":"explains the version of where this came from"},"exchangeCorrelation":{"type":"object","properties":{"approximation":{"description":"DFT approximation","type":"string"},"functional":{"description":"Exchange correlation functional","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},"valenceConfiguration":{"type":"array","description":"contains pseudo orbital information, including orbital names and occupations","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}}},"path":{"type":"string","description":"location of the pseudopotential file on filesystem"},"apps":{"type":"array","description":"The names of the simulation engines that can use this pseudopotential, e.g. espresso","items":{"type":"string"}},"filename":{"type":"string","description":"filename of pseudopotential file on filesystem"},"name":{"type":"string","description":"name of the data category","enum":["pseudopotential"]}},"required":["element","type","exchangeCorrelation","source","path","apps"]},"source":{"type":"object","description":"TODO: remove in the future","properties":{"info":{"type":"object"},"type":{"type":"string"}}}}},{"$id":"methods-directory/physical/psp/file-data-item","$schema":"http://json-schema.org/draft-07/schema#","title":"File data item","type":"object","properties":{"element":{"type":"string","description":"chemical element"},"hash":{"type":"string","description":"MD5 hash of the pseudopotential file"},"type":{"enum":["us","nc","nc-fr","paw","coulomb"]},"source":{"type":"string","description":"explains where this came from"},"version":{"type":"string","description":"explains the version of where this came from"},"exchangeCorrelation":{"type":"object","properties":{"approximation":{"description":"DFT approximation","type":"string"},"functional":{"description":"Exchange correlation functional","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},"valenceConfiguration":{"type":"array","description":"contains pseudo orbital information, including orbital names and occupations","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}}},"path":{"type":"string","description":"location of the pseudopotential file on filesystem"},"apps":{"type":"array","description":"The names of the simulation engines that can use this pseudopotential, e.g. espresso","items":{"type":"string"}},"filename":{"type":"string","description":"filename of pseudopotential file on filesystem"},"name":{"type":"string","description":"name of the data category","enum":["pseudopotential"]}},"required":["element","type","exchangeCorrelation","source","path","apps"]},{"$id":"methods-directory/physical/psp","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method pseudopotential","description":"Core-valence separation by means of pseudopotentials (effective potential)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["psp"]},"subtype":{"enum":["us","nc","nc-fr","paw","coulomb"]}}},"data":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential file","type":"object","properties":{"slug":{"enum":["pseudopotential"]},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"File data item","type":"object","properties":{"element":{"type":"string","description":"chemical element"},"hash":{"type":"string","description":"MD5 hash of the pseudopotential file"},"type":{"enum":["us","nc","nc-fr","paw","coulomb"]},"source":{"type":"string","description":"explains where this came from"},"version":{"type":"string","description":"explains the version of where this came from"},"exchangeCorrelation":{"type":"object","properties":{"approximation":{"description":"DFT approximation","type":"string"},"functional":{"description":"Exchange correlation functional","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},"valenceConfiguration":{"type":"array","description":"contains pseudo orbital information, including orbital names and occupations","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}}},"path":{"type":"string","description":"location of the pseudopotential file on filesystem"},"apps":{"type":"array","description":"The names of the simulation engines that can use this pseudopotential, e.g. espresso","items":{"type":"string"}},"filename":{"type":"string","description":"filename of pseudopotential file on filesystem"},"name":{"type":"string","description":"name of the data category","enum":["pseudopotential"]}},"required":["element","type","exchangeCorrelation","source","path","apps"]},"source":{"type":"object","description":"TODO: remove in the future","properties":{"info":{"type":"object"},"type":{"type":"string"}}}}}}},"required":["categories"]},{"$id":"methods-directory/physical/pw","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method plane wave","description":"Approximating the electronic wave function with a plane wave basis","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Plane wave catgeory schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["pw"]}}}},"required":["categories"]},{"$id":"methods-directory/physical/smearing","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method smearing","description":"Approximating Heaviside step function with smooth function","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Smearing methods category schema","description":"Approximating Heaviside step function with smooth function","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["smearing"]},"subtype":{"enum":["gaussian","marzari-vanderbilt","methfessel-paxton","fermi-dirac"]}}}},"required":["categories"]},{"$id":"methods-directory/physical/tetrahedron","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method tetrahedron","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Tetrahedron method for Brillouin zone integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["tetrahedron"]},"subtype":{"enum":["linear","optimized","bloechl"]}}}},"required":["categories"]},{"$id":"model/categorized-model","$schema":"http://json-schema.org/draft-07/schema#","title":"categorized model","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"units":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}}},"required":["units"]}},"required":["method"]},{"$id":"model/mixins/dft/double-hybrid-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"Double hybrid functional mixin","type":"object","properties":{"functional":{"enum":["b2plyp"]}}},{"$id":"model/mixins/dft/enum-options","lda":{"enum":["pz"]},"gga":{"enum":["pbe","pbesol"]},"mgga":{"enum":["scan"]},"hybrid":{"enum":["hse06","b3lyp"]},"doubleHybrid":{"enum":["b2plyp"]}},{"$id":"model/mixins/dft/gga-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","properties":{"functional":{"enum":["pbe","pbesol"]}},"additionalProperties":true},{"$id":"model/mixins/dft/hybrid-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid functional mixin","type":"object","properties":{"functional":{"enum":["hse06","b3lyp"]}}},{"$id":"model/mixins/dft/lda-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","properties":{"functional":{"enum":["pz"]}},"additionalProperties":true},{"$id":"model/mixins/dft/mgga-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","properties":{"functional":{"enum":["scan"]}},"additionalProperties":true},{"$id":"model/mixins/dispersion-correction","$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$id":"model/mixins/enum-options","spinPolarization":{"enum":["collinear","non-collinear"]},"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]},"hubbardType":{"enum":["u"]}},{"$id":"model/mixins/hubbard","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}},{"$id":"model/mixins/spin-orbit-coupling","$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$id":"model/mixins/spin-polarization","$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$id":"model/model-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"ModelParameters","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","properties":{"functional":{"enum":["pz"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","properties":{"functional":{"enum":["pbe","pbesol"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","properties":{"functional":{"enum":["scan"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid functional mixin","type":"object","properties":{"functional":{"enum":["hse06","b3lyp"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Double hybrid functional mixin","type":"object","properties":{"functional":{"enum":["b2plyp"]}}}]}]},{"$id":"model/model-without-method","$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]},{"$id":"model","$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}},"additionalProperties":true,"required":["type","subtype","method"]},{"$id":"models-category/enum-options","physicsBased":{"enum":["pb"]},"statistical":{"enum":["st"]}},{"$id":"models-category/pb/enum-options","quantumMechanical":{"enum":["qm"]}},{"$id":"models-category/pb/qm/abin/enum-options","gwApproximation":{"enum":["gw"]},"gwSubtypes":{"enum":["g0w0","evgw0","evgw"]}},{"$id":"models-category/pb/qm/abin/gw","$schema":"http://json-schema.org/draft-07/schema#","title":"GW category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Ab initio category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["abin"]}}}],"properties":{"type":{"enum":["gw"]},"subtype":{"enum":["g0w0","evgw0","evgw"]}}},{"$id":"models-category/pb/qm/abin","$schema":"http://json-schema.org/draft-07/schema#","title":"Ab initio category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["abin"]}}},{"$id":"models-category/pb/qm/dft/enum-options","kohnSham":{"enum":["ksdft"]}},{"$id":"models-category/pb/qm/dft/ksdft/double-hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT double hybrid functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["double-hybrid"]}}},{"$id":"models-category/pb/qm/dft/ksdft/enum-options","localDensityApproximation":{"enum":["lda"]},"generalizedGradientApproximation":{"enum":["gga"]},"metaGGA":{"enum":["mgga"]},"hybrid":{"enum":["hybrid"]},"doubleHybrid":{"enum":["double-hybrid"]}},{"$id":"models-category/pb/qm/dft/ksdft/gga","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT GGA functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["gga"]}}},{"$id":"models-category/pb/qm/dft/ksdft/hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT hybrid functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["hybrid"]}}},{"$id":"models-category/pb/qm/dft/ksdft/lda","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT LDA functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["lda"]}}},{"$id":"models-category/pb/qm/dft/ksdft/mgga","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT meta-GGA functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["mgga"]}}},{"$id":"models-category/pb/qm/dft/ksdft","$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}},{"$id":"models-category/pb/qm/dft","$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}},{"$id":"models-category/pb/qm/enum-options","abInitio":{"enum":["abin"]},"densityFunctional":{"enum":["dft"]},"semiEmpirical":{"enum":["semp"]}},{"$id":"models-category/pb/qm/semp","$schema":"http://json-schema.org/draft-07/schema#","title":"Semi-empirical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["semp"]}}},{"$id":"models-category/pb/qm","$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}},{"$id":"models-category/pb","$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}},{"$id":"models-category/st/det/enum-options","machineLearning":{"enum":["ml"]}},{"$id":"models-category/st/det/ml/enum-options","regression":{"enum":["re"]}},{"$id":"models-category/st/det/ml/re","$schema":"http://json-schema.org/draft-07/schema#","title":"regression model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"machine learning model category schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"deterministic model category schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"statistical model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["st"]}}}],"properties":{"tier2":{"enum":["det"]}}}],"properties":{"tier3":{"enum":["ml"]}}}],"properties":{"type":{"enum":["re"]}}},{"$id":"models-category/st/det/ml","$schema":"http://json-schema.org/draft-07/schema#","title":"machine learning model category schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"deterministic model category schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"statistical model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["st"]}}}],"properties":{"tier2":{"enum":["det"]}}}],"properties":{"tier3":{"enum":["ml"]}}},{"$id":"models-category/st/det","$schema":"http://json-schema.org/draft-07/schema#","title":"deterministic model category schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"statistical model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["st"]}}}],"properties":{"tier2":{"enum":["det"]}}},{"$id":"models-category/st/enum-options","deterministic":{"enum":["det"]}},{"$id":"models-category/st","$schema":"http://json-schema.org/draft-07/schema#","title":"statistical model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["st"]}}},{"$id":"models-directory/double-hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"model double hybrid functional","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT double hybrid functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["double-hybrid"]}}},"parameters":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Double hybrid functional mixin","type":"object","properties":{"functional":{"enum":["b2plyp"]}}},{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true}]}]}},"required":["categories","parameters"]},{"$id":"models-directory/gga","$schema":"http://json-schema.org/draft-07/schema#","title":"model generalized gradient approximation","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT GGA functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["gga"]}}},"parameters":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","properties":{"functional":{"enum":["pbe","pbesol"]}},"additionalProperties":true},{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}]}]}},"required":["categories","parameters"]},{"$id":"models-directory/gw","$schema":"http://json-schema.org/draft-07/schema#","title":"model gw approximation","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"GW category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Ab initio category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["abin"]}}}],"properties":{"type":{"enum":["gw"]},"subtype":{"enum":["g0w0","evgw0","evgw"]}}},"parameters":{"allOf":[{"type":"object","properties":{"require":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","properties":{"functional":{"enum":["pz"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","properties":{"functional":{"enum":["pbe","pbesol"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","properties":{"functional":{"enum":["scan"]}},"additionalProperties":true}]},{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true}]}]}},"required":["categories","parameters"]},{"$id":"models-directory/hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"model hybrid functional","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT hybrid functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["hybrid"]}}},"parameters":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid functional mixin","type":"object","properties":{"functional":{"enum":["hse06","b3lyp"]}}},{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}]}]}},"required":["categories","parameters"]},{"$id":"models-directory/lda","$schema":"http://json-schema.org/draft-07/schema#","title":"model local density approximation","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT LDA functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["lda"]}}},"parameters":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","properties":{"functional":{"enum":["pz"]}},"additionalProperties":true},{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}]}]}},"required":["categories","parameters"]},{"$id":"models-directory/legacy/dft","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy model density functional theory","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}},"additionalProperties":true,"required":["type","subtype","method"]},{"oneOf":[{"properties":{"subtype":{"enum":["lda"]},"functional":{"enum":["pz","pw","vwn","other"]}}},{"properties":{"subtype":{"enum":["gga"]},"functional":{"enum":["pbe","pbesol","pw91","other"]}}},{"properties":{"subtype":{"enum":["hybrid"]},"functional":{"enum":["b3lyp","hse06"]}}}]}],"properties":{"type":{"enum":["dft"]}},"definitions":{"lda":{"properties":{"subtype":{"enum":["lda"]},"functional":{"enum":["pz","pw","vwn","other"]}}},"gga":{"properties":{"subtype":{"enum":["gga"]},"functional":{"enum":["pbe","pbesol","pw91","other"]}}},"hybrid":{"properties":{"subtype":{"enum":["hybrid"]},"functional":{"enum":["b3lyp","hse06"]}}}}},{"$id":"models-directory/legacy/ml","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy model regression","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}},"additionalProperties":true,"required":["type","subtype","method"]}],"properties":{"type":{"enum":["ml"]},"subtype":{"enum":["re"]}}},{"$id":"models-directory/legacy/unknown","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy model unknown","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}},"additionalProperties":true,"required":["type","subtype","method"]}],"properties":{"type":{"enum":["unknown"]},"subtype":{"enum":["unknown"]}}},{"$id":"models-directory/mgga","$schema":"http://json-schema.org/draft-07/schema#","title":"model meta generalized gradient approximation","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT meta-GGA functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["mgga"]}}},"parameters":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","properties":{"functional":{"enum":["scan"]}},"additionalProperties":true},{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}]}]}},"required":["categories","parameters"]},{"$id":"models-directory/re","$schema":"http://json-schema.org/draft-07/schema#","title":"model regression","description":"machine learning model type/subtype schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"machine learning model category schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"deterministic model category schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"statistical model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["st"]}}}],"properties":{"tier2":{"enum":["det"]}}}],"properties":{"tier3":{"enum":["ml"]}}}],"properties":{"type":{"enum":["re"]}}},"parameters":{"type":"object"}},"required":["categories","parameters"]},{"$id":"project","$schema":"http://json-schema.org/draft-07/schema#","title":"project schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"gid":{"description":"project GID","type":"number"},"clusterBasedChargeRates":{"description":"charge rates info for project","type":"array","items":{"type":"object","properties":{"rate":{"type":"number"},"timestamp":{"type":"number"},"hostname":{"type":"string"}}}},"isExternal":{"type":"boolean","default":false}}},{"$id":"properties-directory/derived-properties","$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},{"$id":"properties-directory/electronic-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"electronic configuration schema","type":"object","properties":{"charge":{"description":"total charge of the molecular system","type":"integer"},"multiplicity":{"description":"calculated as 2S+1, with S is the total spin angular momentum","type":"integer"}}},{"$id":"properties-directory/elemental/atomic-radius","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic radius","description":"atomic radius","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["atomic_radius"]},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},{"$id":"properties-directory/elemental/electronegativity","$schema":"http://json-schema.org/draft-07/schema#","title":"electronegativity","description":"electronegativity for the element (Pauling scale)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["electronegativity"]}}},{"$id":"properties-directory/elemental/ionization-potential","$schema":"http://json-schema.org/draft-07/schema#","title":"ionization potential","description":"ionization potential for the element","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["ionization_potential"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},{"$id":"properties-directory/non-scalar/average-potential-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"average potential profile schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"properties":{"label":{"enum":["z coordinate"]},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},"yAxis":{"properties":{"label":{"enum":["energy"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},"name":{"enum":["average_potential_profile"]}}},{"$id":"properties-directory/non-scalar/band-gaps","$schema":"http://json-schema.org/draft-07/schema#","title":"band gaps schema","description":"contains band gap values","type":"object","properties":{"name":{"enum":["band_gaps"]},"values":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"band gap schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"kpointConduction":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}]},"kpointValence":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}]},"eigenvalueConduction":{"description":"eigenvalue at k-point in conduction band","type":"number"},"eigenvalueValence":{"description":"eigenvalue at k-point in valence band","type":"number"},"spin":{"type":"number"},"type":{"type":"string","enum":["direct","indirect"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}},"required":["type"]}},"eigenvalues":{"type":"array","items":{"type":"object","properties":{"kpoint":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}]},"weight":{"type":"number"},"eigenvalues":{"type":"array","items":{"type":"object","properties":{"spin":{"type":"number"},"energies":{"type":"array"},"occupations":{"type":"array"}}}}}}}},"required":["name"]},{"$id":"properties-directory/non-scalar/band-structure","$schema":"http://json-schema.org/draft-07/schema#","title":"band structure schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["kpoints"]},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["energy"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},"name":{"enum":["band_structure"]},"spin":{"description":"spin of each band","type":"array","items":{"type":"number","enum":[0.5,-0.5]}}}},{"$id":"properties-directory/non-scalar/charge-density-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"charge density profile schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["z coordinate"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["charge density"]},"units":{"enum":["e/A"]}}},"name":{"enum":["charge_density_profile"]}}},{"$id":"properties-directory/non-scalar/density-of-states","$schema":"http://json-schema.org/draft-07/schema#","title":"density of states schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["energy"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["density of states"]},"units":{"enum":["states/unitcell"]}}},"name":{"enum":["density_of_states"]},"legend":{"type":"array","items":{"type":"object","properties":{"element":{"description":"chemical element","type":"string"},"index":{"description":"index inside sub-array of atoms of the same element type","type":"integer"},"electronicState":{"description":"electronic character and shell of PDOS, such as `1s` or `s`, or `total`","type":"string","pattern":"^([1-5]{1})?(s|p|d|f|g).*$"},"spin":{"description":"spin of the electronic state","type":"number","enum":[0.5,-0.5]}}}}}},{"$id":"properties-directory/non-scalar/dielectric-tensor","$schema":"http://json-schema.org/draft-07/schema#","title":"dielectric tensor property","description":"The real and imaginary parts of the diagonal elements of the dieletric tensor","type":"object","properties":{"name":{"enum":["dielectric_tensor"]},"values":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dielectric Tensor","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"","description":"Schema for a function of frequency yielding a nx3 matrix","type":"object","properties":{"frequencies":{"description":"Frequencies","type":"array","items":{"type":"number"}},"components":{"description":"Matrix with 3 columns, e.g. x, y, z","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}}}}],"properties":{"part":{"description":"Real or imaginary part of the dielectric tensor component","type":"string","enum":["real","imaginary"]},"spin":{"type":"number"}},"required":["part","frequencies","components"]}}},"required":["name"]},{"$id":"properties-directory/non-scalar/file-content","$schema":"http://json-schema.org/draft-07/schema#","title":"file_content","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"name":{"enum":["file_content"]},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string","enum":["image","text","csv"],"$comment":"isGenerative:true"},"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}}},"required":["name","objectData"]},{"$id":"properties-directory/non-scalar/hubbard-u","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard U parameters","description":"Hubbard U values in eV corresponding to atomic species, orbital and site number.","type":"object","properties":{"name":{"enum":["hubbard_u"]},"units":{"enum":["eV"]},"values":{"type":"array","items":{"type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital","description":"Atomic properties per orbital e.g., Hubbard U parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data numeric properties","description":"Numeric value specific to atomic data","type":"object","properties":{"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}]}],"required":["id","atomicSpecies","orbitalName","value"]}}},"required":["name"]},{"$id":"properties-directory/non-scalar/hubbard-v","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard V parameters","description":"Hubbard V values corresponding to atomic pairs","type":"object","properties":{"name":{"enum":["hubbard_v","hubbard_v_nn"]},"units":{"enum":["eV"]},"values":{"type":"array","items":{"type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair","description":"Atomic properties per orbital pair e.g., Hubbard V parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data numeric properties","description":"Numeric value specific to atomic data","type":"object","properties":{"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}]}],"required":["id","id2","atomicSpecies","atomicSpecies2","value"]}}},"required":["name"]},{"$id":"properties-directory/non-scalar/hubbard-v-nn","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard V parameters for nearest neighbors","description":"Hubbard V value in eV for nearest neighbors used in hp.x output parsing","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard V parameters","description":"Hubbard V values corresponding to atomic pairs","type":"object","properties":{"name":{"enum":["hubbard_v","hubbard_v_nn"]},"units":{"enum":["eV"]},"values":{"type":"array","items":{"type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair","description":"Atomic properties per orbital pair e.g., Hubbard V parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data numeric properties","description":"Numeric value specific to atomic data","type":"object","properties":{"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}]}],"required":["id","id2","atomicSpecies","atomicSpecies2","value"]}}},"required":["name"]}]},{"$id":"properties-directory/non-scalar/phonon-dispersions","$schema":"http://json-schema.org/draft-07/schema#","title":"phonon band structure schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["qpoints"]},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["frequency"]},"units":{"enum":["cm-1","THz","meV"]}}},"name":{"enum":["phonon_dispersions"]}}},{"$id":"properties-directory/non-scalar/phonon-dos","$schema":"http://json-schema.org/draft-07/schema#","title":"Phonon density of states schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["frequency"]},"units":{"enum":["cm-1","THz","meV"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["Phonon DOS"]},"units":{"enum":["states/cm-1","states/THz","states/meV"]}}},"name":{"enum":["phonon_dos"]}}},{"$id":"properties-directory/non-scalar/potential-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"potential profile schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["z coordinate"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["energy"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},"name":{"enum":["potential_profile"]}}},{"$id":"properties-directory/non-scalar/reaction-energy-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"reaction energy profile schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["reaction coordinate"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["energy"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},"name":{"enum":["reaction_energy_profile"]}}},{"$id":"properties-directory/non-scalar/stress-tensor","$schema":"http://json-schema.org/draft-07/schema#","title":"stress tensor schema","type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional tensor schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":3,"maxItems":3},"name":{"enum":["stress_tensor"]},"units":{"enum":["kbar","pa"]}}},{"$id":"properties-directory/non-scalar/total-energy-contributions","$schema":"http://json-schema.org/draft-07/schema#","title":"total energy contributions schema","type":"object","properties":{"temperatureEntropy":{"description":"product of temperature and configurational entropy","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["temperature_entropy"]}}},"harrisFoulkes":{"description":"non self-consitent energy based on an input charge density","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["harris_foulkes"]}}},"oneElectron":{"description":"kinetic + pseudopotential energy","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["one_electron"]}}},"hartree":{"description":"energy due to coulomb potential","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["hartree"]}}},"exchange":{"description":"exchange energy","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["exchange"]}}},"exchangeCorrelation":{"description":"exchange and correlation energy per particle","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["exchange_correlation"]}}},"ewald":{"description":"summation of interaction energies at long length scales due to coloumbic interactions","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["ewald"]}}},"alphaZ":{"description":"divergent electrostatic ion interaction in compensating electron gas","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["alphaZ"]}}},"atomicEnergy":{"description":"kinetic energy of wavefunctions in the atomic limit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["atomic_energy"]}}},"eigenvalues":{"description":"sum of one electron energies of kinetic, electrostatic, and exchange correlation","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["eigenvalues"]}}},"PAWDoubleCounting2":{"description":"double counting correction 2","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["PAW_double-counting_correction_2"]}}},"PAWDoubleCounting3":{"description":"double counting correction 3","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["PAW_double-counting_correction_3"]}}},"hartreeFock":{"description":"hartree-fock contribution","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["hartree_fock"]}}},"name":{"enum":["total_energy_contributions"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},{"$id":"properties-directory/non-scalar/vibrational-spectrum","$schema":"http://json-schema.org/draft-07/schema#","title":"Vibrational spectrum schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["frequency","wavenumber"]},"units":{"enum":["cm-1","THz","meV"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["Intensity","Absorbance","Absorption coefficient"]},"units":{"enum":["(debye/angstrom)^2","km/mol","m/mol","a.u."]}}},"name":{"enum":["vibrational_spectrum"]}}},{"$id":"properties-directory/scalar/electron-affinity","$schema":"http://json-schema.org/draft-07/schema#","title":"electron affinity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["electron_affinity"]}}},{"$id":"properties-directory/scalar/fermi-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"fermi energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["fermi_energy"]}}},{"$id":"properties-directory/scalar/formation-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"formation energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["formation_energy"]}}},{"$id":"properties-directory/scalar/ionization-potential","$schema":"http://json-schema.org/draft-07/schema#","title":"ionization potential schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["ionization_potential"]}}},{"$id":"properties-directory/scalar/pressure","$schema":"http://json-schema.org/draft-07/schema#","title":"pressure","description":"average pressure in unit cell","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["pressure"]},"units":{"enum":["kbar","pa"]}}},{"$id":"properties-directory/scalar/reaction-energy-barrier","$schema":"http://json-schema.org/draft-07/schema#","title":"reaction energy barrier schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["reaction_energy_barrier"]}}},{"$id":"properties-directory/scalar/surface-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"surface energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["surface_energy"]}}},{"$id":"properties-directory/scalar/total-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"total energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["total_energy"]}}},{"$id":"properties-directory/scalar/total-force","$schema":"http://json-schema.org/draft-07/schema#","title":"total forces schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["total_force"]},"units":{"enum":["eV/bohr","eV/angstrom","rydberg/a.u.","newton","kg*m/s^2","eV/a.u."]}}},{"$id":"properties-directory/scalar/valence-band-offset","$schema":"http://json-schema.org/draft-07/schema#","title":"valence band offset schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["valence_band_offset"]}}},{"$id":"properties-directory/scalar/zero-point-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"zero point energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["zero_point_energy"]}}},{"$id":"properties-directory/structural/atomic-forces","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic forces","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"name":{"enum":["atomic_forces"]},"values":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"units":{"enum":["eV/bohr","eV/angstrom","rydberg/a.u.","newton","kg*m/s^2","eV/a.u."]}}},{"$id":"properties-directory/structural/basis/atomic-constraints","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic constraints","description":"atomic constraints schema","type":"object","properties":{"name":{"enum":["atomic_constraints"]},"values":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}}}},{"$id":"properties-directory/structural/basis/atomic-coordinate","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}},{"$id":"properties-directory/structural/basis/atomic-coordinates","title":"atomic coordinates","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"name":{"enum":["atomic_coordinates"]},"values":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},{"$id":"properties-directory/structural/basis/atomic-element","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]},{"$id":"properties-directory/structural/basis/bonds","$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true},{"$id":"properties-directory/structural/basis","$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},{"$id":"properties-directory/structural/density","$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$id":"properties-directory/structural/elemental-ratio","$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$id":"properties-directory/structural/inchi","$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$id":"properties-directory/structural/inchi-key","$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}},{"$id":"properties-directory/structural/lattice/lattice-bravais","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]},{"$id":"properties-directory/structural/lattice/lattice-vectors","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},{"$id":"properties-directory/structural/lattice/type-enum","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},{"$id":"properties-directory/structural/lattice/type-extended-enum","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type extended schema","type":"string","enum":["BCC","BCT-1","BCT-2","CUB","FCC","HEX","MCL","MCLC-1","MCLC-2","MCLC-3","MCLC-4","MCLC-5","ORC","ORCC","ORCF-1","ORCF-2","ORCF-3","ORCI","RHL-1","RHL-2","TET","TRI_1a","TRI_2a","TRI_1b"]},{"$id":"properties-directory/structural/lattice","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},{"$id":"properties-directory/structural/magnetic-moments","$schema":"http://json-schema.org/draft-07/schema#","title":"magnetic moments","description":"magnetization on each ion","type":"object","properties":{"name":{"enum":["magnetic_moments"]},"values":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"units":{"enum":["uB"]}}},{"$id":"properties-directory/structural/molecular-pattern","$schema":"http://json-schema.org/draft-07/schema#","title":"molecular pattern schema","type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"functional group pattern schema","type":"object","properties":{"name":{"enum":["functional_group"]},"atoms":{"type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"}}}},"SMARTS":{"description":"SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"ring pattern schema","type":"object","properties":{"name":{"enum":["ring"]},"atoms":{"type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"}}}},"isAromatic":{"type":"boolean"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"special bond pattern schema","type":"object","description":"Any bonding interaction that cannot be described by simple 2-atom picture, e.g. 3-center-2-electron bond in diborane","properties":{"name":{"enum":["special_bond"]},"atoms":{"type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"}}}}}}]}},{"$id":"properties-directory/structural/p-norm","$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$id":"properties-directory/structural/patterns/functional-group","$schema":"http://json-schema.org/draft-07/schema#","title":"functional group pattern schema","type":"object","properties":{"name":{"enum":["functional_group"]},"atoms":{"type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"}}}},"SMARTS":{"description":"SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification","type":"string"}}},{"$id":"properties-directory/structural/patterns/ring","$schema":"http://json-schema.org/draft-07/schema#","title":"ring pattern schema","type":"object","properties":{"name":{"enum":["ring"]},"atoms":{"type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"}}}},"isAromatic":{"type":"boolean"}}},{"$id":"properties-directory/structural/patterns/special-bond","$schema":"http://json-schema.org/draft-07/schema#","title":"special bond pattern schema","type":"object","description":"Any bonding interaction that cannot be described by simple 2-atom picture, e.g. 3-center-2-electron bond in diborane","properties":{"name":{"enum":["special_bond"]},"atoms":{"type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"}}}}}},{"$id":"properties-directory/structural/symmetry","$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$id":"properties-directory/structural/volume","$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$id":"properties-directory/workflow/convergence/electronic","$schema":"http://json-schema.org/draft-07/schema#","title":"electronic self consistency convergence schema","type":"object","properties":{"name":{"enum":["convergence_electronic"]},"units":{"enum":["eV","rydberg","hartree"]},"data":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"required":["data"]},{"$id":"properties-directory/workflow/convergence/ionic","$schema":"http://json-schema.org/draft-07/schema#","title":"ionic convergence schema","type":"object","properties":{"name":{"enum":["convergence_ionic"]},"tolerance":{"description":"for ionic convergence tolerance shows force tolerance"},"units":{"description":"units for force tolerance","enum":["eV"]},"data":{"type":"array","description":"energetic and structural information","items":{"type":"object","properties":{"energy":{"description":"converged electronic energy for this structure (last in `electronic`)","type":"number"},"structure":{"description":"TODO: structural information at each step to be here","type":"object"},"electronic":{"description":"data about electronic at this ionic step","type":"object","properties":{"units":{"description":"units for force tolerance","enum":["eV","rydberg","hartree"]},"data":{"type":"array","items":{"type":"number"}}}}}}}},"required":["data"]},{"$id":"properties-directory/workflow/convergence/kpoint","$schema":"http://json-schema.org/draft-07/schema#","title":"convergence schema for converging a property wrt kpoints","type":"object","properties":{"tolerance":{"description":"tolerance for the property under investigation"},"units":{"description":"units for the property under investigation","type":"string"},"property":{"description":"name of the property under investigation","type":"string"},"data":{"type":"array","description":"kpoint grid and property information","items":{"type":"object","properties":{"value":{"description":"value of the property at this step"},"grid":{"description":"information about the kpoint grid","type":"object"},"spacing":{"description":"optional kpoint spacing information","type":"number"}},"required":["value","grid"]}}},"required":["tolerance","units","data"]},{"$id":"property/base","$schema":"http://json-schema.org/draft-07/schema#","title":"Schema of base material's preliminary property","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}}],"properties":{"slug":{"description":"property slug, e.g. total_energy","type":"string"},"group":{"description":"property group, e.g. qe:dft:gga:pbe","type":"string"},"data":{"description":"container of the information, specific to each property","type":"object"},"source":{"$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}},"required":["name"]}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}},"required":["latitude","longitude"]},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},"exabyteId":{"description":"Id of the corresponding item in the entity bank that this property is obtained for","type":"array","items":{"type":"string"}},"precision":{"type":"object"},"count":{"description":"total number of properties among which this property is the best.","type":"number"},"systemTags":{"description":"property system tags, marks property system characteristics, values refined or best (could be both)","type":"array","items":{"type":"string","enum":["isRefined","isBest"]}}},"required":["data","source"]},{"$id":"property/meta","$schema":"http://json-schema.org/draft-07/schema#","title":"Schema of material's meta properties","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Schema of material's preliminary property","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}}],"properties":{"slug":{"description":"property slug, e.g. total_energy","type":"string"},"group":{"description":"property group, e.g. qe:dft:gga:pbe","type":"string"},"data":{"description":"container of the information, specific to each property","type":"object"},"source":{"$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}},"required":["name"]}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}},"required":["latitude","longitude"]},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},"exabyteId":{"description":"Id of the corresponding item in the entity bank that this property is obtained for","type":"array","items":{"type":"string"}},"precision":{"type":"object"},"count":{"description":"total number of properties among which this property is the best.","type":"number"},"systemTags":{"description":"property system tags, marks property system characteristics, values refined or best (could be both)","type":"array","items":{"type":"string","enum":["isRefined","isBest"]}}},"required":["data","source"]}]},{"$id":"property/raw","$schema":"http://json-schema.org/draft-07/schema#","title":"Schema of material's preliminary property","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}}],"properties":{"slug":{"description":"property slug, e.g. total_energy","type":"string"},"group":{"description":"property group, e.g. qe:dft:gga:pbe","type":"string"},"data":{"description":"container of the information, specific to each property","type":"object"},"source":{"$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}},"required":["name"]}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}},"required":["latitude","longitude"]},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},"exabyteId":{"description":"Id of the corresponding item in the entity bank that this property is obtained for","type":"array","items":{"type":"string"}},"precision":{"type":"object"},"count":{"description":"total number of properties among which this property is the best.","type":"number"},"systemTags":{"description":"property system tags, marks property system characteristics, values refined or best (could be both)","type":"array","items":{"type":"string","enum":["isRefined","isBest"]}}},"required":["data","source"]},{"$id":"property/source","$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}},"required":["name"]}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}},"required":["latitude","longitude"]},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},{"$id":"software/application","$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},{"$id":"software/executable","$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},{"$id":"software/flavor","$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},{"$id":"software/template","$schema":"http://json-schema.org/draft-07/schema#","title":"template schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}}]}],"properties":{"applicationName":{"type":"string"},"applicationVersion":{"type":"string"},"executableName":{"type":"string"},"contextProviders":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]}}},"required":["content"]},{"$id":"software-directory/ml/exabyteml","$schema":"http://json-schema.org/draft-07/schema#","title":"exabyte machine learning engine schema","type":"object","properties":{"name":{"enum":["exabyteml"]},"summary":{"enum":["exabyte machine learning engine"]},"version":{"enum":["0.2.0"]}}},{"$id":"software-directory/ml/unit/execution/evaluate/cross-validate","$schema":"http://json-schema.org/draft-07/schema#","title":"cross-validation unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{"description":"TODO: consider keeping executable `evaluate` and flavor `cross-validate` as before","type":"object","properties":{"nSplits":{"description":"number of groups to split the training dataset for cross-validation","type":"number"}},"required":["nSplits"]}}},{"$id":"software-directory/ml/unit/execution/initialize","$schema":"http://json-schema.org/draft-07/schema#","title":"initialize unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{"description":"model init unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","properties":{"targets":{"description":"target properties to predict (NOTE: must be a subset of targets for which training was done)","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}},"required":["targets"]}}},{"$id":"software-directory/ml/unit/execution/score","$schema":"http://json-schema.org/draft-07/schema#","title":"train score schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{}}},{"$id":"software-directory/ml/unit/execution/train","$schema":"http://json-schema.org/draft-07/schema#","title":"train unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{"description":"model train unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","properties":{"features":{"description":"material features used for model fitting","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}},"targets":{"description":"target properties to train for","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}},"required":["features","targets"]}}},{"$id":"software-directory/ml/unit/execution","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"cross-validation unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{"description":"TODO: consider keeping executable `evaluate` and flavor `cross-validate` as before","type":"object","properties":{"nSplits":{"description":"number of groups to split the training dataset for cross-validation","type":"number"}},"required":["nSplits"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"train unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{"description":"model train unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","properties":{"features":{"description":"material features used for model fitting","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}},"targets":{"description":"target properties to train for","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}},"required":["features","targets"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"train score schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"initialize unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{"description":"model init unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","properties":{"targets":{"description":"target properties to predict (NOTE: must be a subset of targets for which training was done)","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}},"required":["targets"]}}}]},{"$id":"software-directory/ml/unit/processing/data-transformation/manipulation","$schema":"http://json-schema.org/draft-07/schema#","title":"manipulation unit schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"type":"object","properties":{"operation":{"type":"string","enum":["data_transformation"]},"operationType":{"type":"string","enum":["manipulation"]},"inputData":{"type":"object","properties":{"cleanMissingData":{"description":"whether to clean missing data, eg. NaN","type":"boolean","default":true},"removeDuplicateRows":{"description":"whether to remove duplicate rows","type":"boolean","default":true},"replaceNoneValuesWith":{"description":"replace None values with a given value","default":0,"type":"number"}},"required":["cleanMissingData","removeDuplicateRows","replaceNoneValuesWith"]}}},{"$id":"software-directory/ml/unit/processing/data-transformation/scale-and-reduce","$schema":"http://json-schema.org/draft-07/schema#","title":"scale and reduce unit schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"type":"object","properties":{"operation":{"type":"string","enum":["data_transformation"]},"operationType":{"type":"string","enum":["scale_and_reduce"]},"inputData":{"type":"object","properties":{"scaler":{"description":"type of scaler to be applied","type":"string","default":"standard_scaler","enum":["standard_scaler"]},"perFeature":{"description":"per-feature scaling data","type":"array","items":{"type":"object","properties":{"variance":{"description":"variance in original training data","type":"number"},"mean":{"description":"mean value of the original training data","type":"number"},"scale":{"description":"scale multiplier for this feature/property","type":"number"},"name":{"description":"feature/property name in 'flattened' format","type":"string"}},"required":["name","scale"]}}},"required":["scaler"]}}},{"$id":"software-directory/ml/unit/processing/data-transformation","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scale and reduce unit schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"type":"object","properties":{"operation":{"type":"string","enum":["data_transformation"]},"operationType":{"type":"string","enum":["scale_and_reduce"]},"inputData":{"type":"object","properties":{"scaler":{"description":"type of scaler to be applied","type":"string","default":"standard_scaler","enum":["standard_scaler"]},"perFeature":{"description":"per-feature scaling data","type":"array","items":{"type":"object","properties":{"variance":{"description":"variance in original training data","type":"number"},"mean":{"description":"mean value of the original training data","type":"number"},"scale":{"description":"scale multiplier for this feature/property","type":"number"},"name":{"description":"feature/property name in 'flattened' format","type":"string"}},"required":["name","scale"]}}},"required":["scaler"]}}}]},{"$id":"software-directory/ml/unit/processing/feature-selection/filter-based","$schema":"http://json-schema.org/draft-07/schema#","title":"filter-based feature selection unit schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"type":"object","properties":{"operation":{"type":"string","enum":["feature_selection"]},"operationType":{"type":"string","enum":["filter_based"]},"inputData":{"type":"object","properties":{"nFeatures":{"description":"number of features to select for model training. If equal to 0, will use all available features","type":"number"},"algorithm":{"description":"feature selection algorithm following sklearn.feature_selection","type":"string","enum":["f_regression"]}},"required":["nFeatures","algorithm"]}}},{"$id":"software-directory/ml/unit/processing/feature-selection","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"filter-based feature selection unit schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"type":"object","properties":{"operation":{"type":"string","enum":["feature_selection"]},"operationType":{"type":"string","enum":["filter_based"]},"inputData":{"type":"object","properties":{"nFeatures":{"description":"number of features to select for model training. If equal to 0, will use all available features","type":"number"},"algorithm":{"description":"feature selection algorithm following sklearn.feature_selection","type":"string","enum":["f_regression"]}},"required":["nFeatures","algorithm"]}}}]},{"$id":"software-directory/ml/unit/processing","oneOf":[{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scale and reduce unit schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"type":"object","properties":{"operation":{"type":"string","enum":["data_transformation"]},"operationType":{"type":"string","enum":["scale_and_reduce"]},"inputData":{"type":"object","properties":{"scaler":{"description":"type of scaler to be applied","type":"string","default":"standard_scaler","enum":["standard_scaler"]},"perFeature":{"description":"per-feature scaling data","type":"array","items":{"type":"object","properties":{"variance":{"description":"variance in original training data","type":"number"},"mean":{"description":"mean value of the original training data","type":"number"},"scale":{"description":"scale multiplier for this feature/property","type":"number"},"name":{"description":"feature/property name in 'flattened' format","type":"string"}},"required":["name","scale"]}}},"required":["scaler"]}}}]},{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"filter-based feature selection unit schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"type":"object","properties":{"operation":{"type":"string","enum":["feature_selection"]},"operationType":{"type":"string","enum":["filter_based"]},"inputData":{"type":"object","properties":{"nFeatures":{"description":"number of features to select for model training. If equal to 0, will use all available features","type":"number"},"algorithm":{"description":"feature selection algorithm following sklearn.feature_selection","type":"string","enum":["f_regression"]}},"required":["nFeatures","algorithm"]}}}]}]},{"$id":"software-directory/modeling/deepmd","$schema":"http://json-schema.org/draft-07/schema#","title":"DeePMD app schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true}],"properties":{"name":{"enum":["deepmd"]},"summary":{"enum":["DeePMD is a deep learning package that is based on neural network fitted first-principles data for many-body potential energy representation and molecular dynamics"]},"version":{"enum":["2.0.2"]},"exec":{"enum":["dp","lmp","python"]}}},{"$id":"software-directory/modeling/espresso/arguments","$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false},{"$id":"software-directory/modeling/espresso","$schema":"http://json-schema.org/draft-07/schema#","title":"espresso app schema","type":"object","properties":{"name":{"enum":["espresso"]},"summary":{"enum":["Quantum Espresso"]},"version":{"enum":["5.2.1","5.4.0","6.0.0","6.3","6.4.1","6.5.0","6.6.0","6.7.0","6.8.0","7.0","7.2","7.3"]}}},{"$id":"software-directory/modeling/nwchem","$schema":"http://json-schema.org/draft-07/schema#","title":"NWChem","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true}],"properties":{"name":{"enum":["NWChem"]},"summary":{"enum":["NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations"]},"version":{"enum":["6.6","7.0.2"]},"exec":{"enum":["nwchem"]}}},{"$id":"software-directory/modeling/unit/execution","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema for physics-based simulation engines (defined using espresso as example)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input schema for physics-based simulation engines","type":"object","properties":{"input":{"title":"execution unit input schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}]}}}}]},{"$id":"software-directory/modeling/vasp","$schema":"http://json-schema.org/draft-07/schema#","title":"vienna ab-inito simulation package","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true}],"properties":{"name":{"enum":["vasp"]},"summary":{"enum":["vienna ab-initio simulation package"]},"flavor":{"enum":["vasp","vasp_nscf","vasp_bands"]},"version":{"enum":["5.3.5"]},"exec":{"enum":["vasp"]}}},{"$id":"software-directory/scripting/jupyter-lab","$schema":"http://json-schema.org/draft-07/schema#","title":"Jupyter Lab Application Schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true}],"properties":{"name":{"enum":["jupyterLab"]},"flavor":{"enum":["notebook"]},"summary":{"enum":["Jupyter Lab"]},"version":{"enum":["0.33.12"]},"exec":{"enum":["jupyter"]}}},{"$id":"software-directory/scripting/python","$schema":"http://json-schema.org/draft-07/schema#","title":"Python Programing Language Schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true}],"properties":{"name":{"enum":["python"]},"flavor":{"enum":["python2","python3"]},"summary":{"enum":["Python Script"]},"version":{"enum":["2.7.5","3.6.1"]},"exec":{"enum":["python"]},"arguments":{"description":"Optional arguments passed to the Python script","type":"string"},"environment":{"description":"Optional environment variables exported before running the Python script","type":"object"},"dependencies":{"description":"Optional Python dependencies, e.g. amqp==1.4.6","type":"array"}}},{"$id":"software-directory/scripting/shell","$schema":"http://json-schema.org/draft-07/schema#","title":"Shell Scripting Language Schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true}],"properties":{"name":{"enum":["shell"]},"flavor":{"enum":["sh","bash","zsh","csh"]},"summary":{"enum":["Shell Script"]},"version":{"enum":["4.2.46"]},"exec":{"enum":["sh","bash","zsh","csh"]},"arguments":{"description":"Optional arguments passed to the Shell script","type":"string"},"environment":{"description":"Optional environment variables exported before running the Shell script","type":"object"}}},{"$id":"software-directory/scripting/unit/execution","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema for scripting-based applications","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input schema for physics-based simulation engines","type":"object","properties":{"input":{"title":"execution unit input schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}]}}}}]},{"$id":"system/-material","$schema":"http://json-schema.org/draft-07/schema#","title":"Material entity reference schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}],"properties":{"cls":{"description":"Material class","type":"string","enum":["Material"]}}},{"$id":"system/-parent-job","$schema":"http://json-schema.org/draft-07/schema#","title":"Parent job entity reference schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}],"properties":{"cls":{"description":"Job class","type":"string","enum":["Job"]}}},{"$id":"system/-project","$schema":"http://json-schema.org/draft-07/schema#","title":"Project entity reference schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}],"properties":{"cls":{"description":"Project class","type":"string","enum":["Project"]}}},{"$id":"system/bankable","$schema":"http://json-schema.org/draft-07/schema#","title":"bankable schema","type":"object","properties":{"exabyteId":{"description":"Identity of the corresponding bank entity","type":"string"},"hash":{"description":"Hash string which is calculated based on the meaningful fields of the entity. Used to identify equal entities.","type":"string"}}},{"$id":"system/consistency-check","$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]},{"$id":"system/creator","$schema":"http://json-schema.org/draft-07/schema#","title":"Creator entity reference schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}],"properties":{"cls":{"description":"Creator class","type":"string","enum":["User"]}}},{"$id":"system/creator-account","$schema":"http://json-schema.org/draft-07/schema#","title":"creator account schema","type":"object","properties":{"creatorAccount":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}}},{"$id":"system/database-source","$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},{"$id":"system/defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"system/description","$schema":"http://json-schema.org/draft-07/schema#","title":"Description schema","type":"object","properties":{"description":{"description":"entity description","type":"string"},"descriptionObject":{"type":"object"}}},{"$id":"system/entity-reference","$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},{"$id":"system/file-source","$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},{"$id":"system/has-consistency-check","$schema":"http://json-schema.org/draft-07/schema#","title":"Has consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}}}},{"$id":"system/history","$schema":"http://json-schema.org/draft-07/schema#","title":"history schema","type":"object","properties":{"history":{"type":"array","items":{"type":"object","properties":{"id":{"type":"string"},"revision":{"type":"number"}},"required":["id","revision"]}}}},{"$id":"system/iframe-message","$schema":"http://json-schema.org/draft-07/schema#","title":"iframe message schema","description":"communication message between iframe and the parent window.","type":"object","properties":{"type":{"description":"The type of the message to distinguish the direction of the message.","type":"string","enum":["from-iframe-to-host","from-host-to-iframe"],"tsEnumNames":["fromIframeToHost","fromHostToIframe"]},"action":{"description":"The action to be performed upon receiving the message.","type":"string","enum":["set-data","get-data","info"],"tsEnumNames":["setData","getData","info"]},"payload":{"description":"The content of the message with actual data.","type":"object"}},"required":["type","action","payload"]},{"$id":"system/in-set","$schema":"http://json-schema.org/draft-07/schema#","title":"System in-set schema","type":"object","properties":{"inSet":{"type":"array","items":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},{"type":"object","properties":{"type":{"type":"string"},"index":{"type":"number"}}}]}}}},{"$id":"system/is-multi-material","$schema":"http://json-schema.org/draft-07/schema#","title":"is multi schema","type":"object","properties":{"isMultiMaterial":{"type":"boolean"}}},{"$id":"system/is-outdated","$schema":"http://json-schema.org/draft-07/schema#","title":"is outdated schema","type":"object","properties":{"isOutdated":{"type":"boolean"}}},{"$id":"system/job-extended","$schema":"http://json-schema.org/draft-07/schema#","title":"extended job schema","type":"object","properties":{"mode":{"type":"string"},"isExternal":{"type":"boolean"},"_materials":{"type":"array","items":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}]}},"_materialsSet":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}]},"purged":{"type":"boolean"},"purgedAt":{"type":"number"},"dataset":{"type":"object"}}},{"$id":"system/message","$schema":"http://json-schema.org/draft-07/schema#","title":"message schema","description":"communication message between Rupy and web application.","type":"object","properties":{"header":{"type":"object","properties":{"entity":{"type":"object","properties":{"_id":{"description":"job identifier","type":"string"},"name":{"description":"entity name.","type":"string","enum":["job","unit"]},"flowchartId":{"description":"unit identifier within the workflow","type":"string"},"probe":{"description":"source of the message.","type":"string","enum":["monitor","postprocessor"]}},"required":["_id","name"]},"version":{"description":"Rupy-Webapp communication schema version.","type":"string"},"timestamp":{"description":"Timestamp of the message.","type":"number"}},"required":["entity","version","timestamp"]},"payload":{"description":"Actual payload of the message.","type":"object"}},"required":["header","payload"]},{"$id":"system/metadata","$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}},{"$id":"system/name","$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$id":"system/owner","$schema":"http://json-schema.org/draft-07/schema#","title":"Entity owner reference schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}],"properties":{"cls":{"description":"Entity owner class","type":"string","enum":["Account"]}}},{"$id":"system/path","$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},{"$id":"system/path-entity","$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$id":"system/schema-version","$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}},{"$id":"system/scope","$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}},{"$id":"system/set","$schema":"http://json-schema.org/draft-07/schema#","title":"Entity set schema","type":"object","properties":{"isEntitySet":{"type":"boolean"},"entitySetType":{"type":"string"},"entityCls":{"type":"string"}}},{"$id":"system/sharing","$schema":"http://json-schema.org/draft-07/schema#","title":"extended sharing schema","type":"object","properties":{"sharedCount":{"type":"number"}}},{"$id":"system/soft-removable","$schema":"http://json-schema.org/draft-07/schema#","title":"soft removable entity schema","type":"object","properties":{"removedAt":{"description":"Timestamp of the moment when entity was removed","type":"string"},"removed":{"description":"Identifies that entity was removed","type":"boolean"}}},{"$id":"system/status","$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}},{"$id":"system/tags","$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"system/timestampable","$schema":"http://json-schema.org/draft-07/schema#","title":"timestampable entity schema","type":"object","properties":{"createdAt":{"description":"entity creation time","type":"string","format":"date-time"},"updatedAt":{"description":"entity last modification time","type":"string","format":"date-time"},"createdBy":{"type":"string"},"updatedBy":{"type":"string"}}},{"$id":"system/use-values","$schema":"http://json-schema.org/draft-07/schema#","title":"use values schema","type":"object","properties":{"useValues":{"type":"boolean"}}},{"$id":"workflow/base","$schema":"http://json-schema.org/draft-07/schema#","title":"base workflow schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}}}},{"$id":"workflow/base-flow","$schema":"http://json-schema.org/draft-07/schema#","title":"BaseFlow","type":"object","properties":{"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false}],"default":{}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}},"required":["name","units"]},{"$id":"workflow/scope","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow scope schema","type":"object","properties":{"global":{"type":"object","additionalProperties":true},"local":{"type":"object","additionalProperties":true}},"required":["global","local"]},{"$id":"workflow/subworkflow/unit","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"discriminator":{"propertyName":"type"},"required":["type"]},{"$id":"workflow/subworkflow","$schema":"http://json-schema.org/draft-07/schema#","title":"Subworkflow","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"BaseFlow","type":"object","properties":{"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false}],"default":{}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}},"required":["name","units"]}],"properties":{"units":{"description":"Contains the Units of the subworkflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"discriminator":{"propertyName":"type"},"required":["type"]}},"model":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}},"additionalProperties":true,"required":["type","subtype","method"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"isDraft":{"description":"Defines whether to store the results/properties extracted in this unit to properties collection","type":"boolean","default":false}},"required":["model","application"]},{"$id":"workflow/unit/assertion","$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$id":"workflow/unit/assignment","$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$id":"workflow/unit/base","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$id":"workflow/unit/condition","$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$id":"workflow/unit/execution","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$id":"workflow/unit/input/-input","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input schema for physics-based simulation engines","type":"object","properties":{"input":{"title":"execution unit input schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}]}}}},{"$id":"workflow/unit/input/-inputItem","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$id":"workflow/unit/input/-inputItemId","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false},{"$id":"workflow/unit/input/-inputItemScope","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]},{"$id":"workflow/unit/input/-map-input/values","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit values schema","type":"object","properties":{"values":{"type":"string"}}},{"$id":"workflow/unit/input/-map-input","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit map input schema","type":"object","properties":{"target":{"type":"string"},"values":{"type":"array","items":{"oneOf":[{"type":"number"},{"type":"string"},{"type":"object"}]}},"useValues":{"type":"boolean"},"scope":{"type":"string"},"name":{"type":"string"}}},{"$id":"workflow/unit/io/api","$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$id":"workflow/unit/io/db","$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$id":"workflow/unit/io/object-storage","$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true},{"$id":"workflow/unit/io","$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$id":"workflow/unit/map","$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["map"]},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}},"required":["target"]}},"required":["input","workflowId"]},{"$id":"workflow/unit/processing","$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]},{"$id":"workflow/unit/reduce","$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$id":"workflow/unit/runtime/-runtime-item-full-object","$schema":"http://json-schema.org/draft-07/schema#","title":"full result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. 'my_custom_property. '","type":"string"}},"required":["name"]},{"$id":"workflow/unit/runtime/-runtime-item-name-object","$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$id":"workflow/unit/runtime/-runtime-item-string","$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"},{"$id":"workflow/unit/runtime/runtime-item","$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]},{"$id":"workflow/unit/runtime/runtime-items","$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},{"$id":"workflow/unit/subworkflow","$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["subworkflow"]}}},{"$id":"workflow/unit","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["map"]},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}},"required":["target"]}},"required":["input","workflowId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["subworkflow"]}}}],"discriminator":{"propertyName":"type"},"required":["type"]},{"$id":"workflow","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base workflow schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}}}}],"properties":{"subworkflows":{"description":"Array of subworkflows. Subworkflow can be an instance of workflow to allow for nesting","type":"array","items":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Subworkflow","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"BaseFlow","type":"object","properties":{"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false}],"default":{}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}},"required":["name","units"]}],"properties":{"units":{"description":"Contains the Units of the subworkflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"discriminator":{"propertyName":"type"},"required":["type"]}},"model":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}},"additionalProperties":true,"required":["type","subtype","method"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"isDraft":{"description":"Defines whether to store the results/properties extracted in this unit to properties collection","type":"boolean","default":false}},"required":["model","application"]}]}},"units":{"description":"Contains the Units of the Workflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["map"]},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}},"required":["target"]}},"required":["input","workflowId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["subworkflow"]}}}],"discriminator":{"propertyName":"type"},"required":["type"]}}},"required":["units","subworkflows"]}]''') \ No newline at end of file +SCHEMAS = json.loads(r'''[{"$id":"3pse/db/nist-jarvis/2024.3.13/atoms","$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS Atoms schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","additionalProperties":false,"type":"object","properties":{"lattice_mat":{"type":"array","description":"Crystal lattice vectors as a 3x3 matrix, in Angstroms","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":3,"maxItems":3},"coords":{"type":"array","description":"Atomic coordinates for each atom in the unit cell","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":1},"elements":{"type":"array","description":"Atomic elements for each atom in the unit cell in the same order as `coords`","items":{"type":"string"},"minItems":1},"abc":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"angles":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"cartesian":{"type":"boolean","description":"True if the coordinates are in Cartesian space, false if in fractional space"},"props":{"type":"array","items":{"type":"string"},"description":"Additional properties for each of the atoms"}}},{"$id":"3pse/db/nist-jarvis/2024.3.13/db-entry","$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS db entry schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","additionalProperties":true,"type":"object","properties":{"atoms":{"$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS Atoms schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","additionalProperties":false,"type":"object","properties":{"lattice_mat":{"type":"array","description":"Crystal lattice vectors as a 3x3 matrix, in Angstroms","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":3,"maxItems":3},"coords":{"type":"array","description":"Atomic coordinates for each atom in the unit cell","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":1},"elements":{"type":"array","description":"Atomic elements for each atom in the unit cell in the same order as `coords`","items":{"type":"string"},"minItems":1},"abc":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"angles":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"cartesian":{"type":"boolean","description":"True if the coordinates are in Cartesian space, false if in fractional space"},"props":{"type":"array","items":{"type":"string"},"description":"Additional properties for each of the atoms"}}},"jid":{"type":"string","description":"The id of the entry in the database, e.g. JVASP-677"}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/atomic-positions","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic positions schema","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1493","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom","crystal","crystal_sg"],"default":"alat"},"values":{"type":"array","items":{"type":"object","additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom as specified in ATOMIC_SPECIES"},"x":{"type":"number","description":"atomic positions"},"y":{"type":"number","description":"atomic positions"},"z":{"type":"number","description":"atomic positions"},"if_pos(1)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(2)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(3)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1}},"required":["x","y","z"]}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/atomic-species","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic species schema","type":"object","additionalProperties":false,"properties":{"values":{"type":"array","items":{"type":"object","additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"Mass_X":{"type":"number","description":"mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"},"PseudoPot_X":{"type":"string","description":"PseudoPot_X"}}}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/cell","$schema":"http://json-schema.org/draft-07/schema#","title":"cell schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","sd","damp-pr","damp-w","bfgs"],"default":"bfgs","description":"CASE ( calculation == 'vc-relax' )"}}},{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","pr","w"],"description":"CASE ( calculation == 'vc-md' )"}}}],"properties":{"press":{"type":"number","description":"Target pressure [KBar] in a variable-cell md or relaxation run.","default":0},"wmass":{"type":"number","description":"Fictitious cell mass [amu] for variable-cell simulations (both 'vc-md' and 'vc-relax'). Default: 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD"},"cell_factor":{"type":"number","description":"Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation. Default: 2.0 for variable-cell calculations, 1.0 otherwise"},"press_conv_thr":{"type":"number","default":0.5,"description":"Convergence threshold on the pressure for variable cell relaxation ('vc-relax' : note that the other convergence thresholds for ionic relaxation apply as well)."},"cell_dofree":{"type":"string","enum":["all","ibrav","a","b","c","fixa","fixb","fixc","x","y","xy","xz","xyz","shape","volume","2Dxy","2Dshape","epitaxial_ab","epitaxial_ac","epitaxial_bc"],"default":"all","description":"Select which of the cell parameters should be moved"}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/cell-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"cell parameters schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom"],"description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"values":{"type":"object","additionalProperties":false,"properties":{"v1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"v2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"v3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/control","$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/electrons","$schema":"http://json-schema.org/draft-07/schema#","title":"electrons schema","type":"object","additionalProperties":false,"properties":{"electron_maxstep":{"type":"integer","default":100,"description":"maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops."},"exx_maxstep":{"type":"integer","default":100,"description":"maximum number of outer iterations in a scf calculation with exact exchange."},"scf_must_converge":{"type":"boolean","default":true,"description":"If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care."},"conv_thr":{"type":"number"},"adaptive_thr":{"type":"boolean","default":false,"description":"If .TRUE. this turns on the use of an adaptive conv_thr for the inner scf loops when using EXX."},"conv_thr_init":{"type":"number","description":"When adaptive_thr = .TRUE. this is the convergence threshold used for the first scf cycle."},"conv_thr_multi":{"type":"number","description":"When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: max( conv_thr, conv_thr_multi * dexx )"},"mixing_mode":{"type":"string","enum":["plain","TF","local-TF"],"default":"plain"},"mixing_beta":{"type":"number","description":"mixing factor for self-consistency"},"mixing_ndim":{"type":"integer","default":8,"description":"number of iterations used in mixing scheme"},"mixing_fixed_ns":{"type":"integer","default":0,"description":"For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term )."},"diagonalization":{"type":"string","enum":["david","cg","ppcg","paro","ParO","rmm-davidson","rmm-paro"],"default":"david"},"diago_thr_init":{"type":"number","description":"Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence)."},"diago_cg_maxiter":{"type":"integer","description":"For conjugate gradient diagonalization: max number of iterations"},"diago_ppcg_maxiter":{"type":"integer","description":"For ppcg diagonalization: max number of iterations"},"diago_david_ndim":{"type":"integer","default":2,"description":"For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_ndim":{"type":"integer","default":4,"description":"For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_conv":{"type":"boolean","default":false,"description":"If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once."},"diago_gs_nblock":{"type":"integer","default":16,"description":"For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization"},"diago_full_acc":{"type":"boolean","default":false,"description":"If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties)."},"efield":{"type":"number","description":"Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."},"efield_cart":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"efield_phase":{"type":"string","enum":["read","write","none"],"default":"none"},"startingpot":{"type":"string","enum":["atomic","file"]},"startingwfc":{"type":"string","enum":["atomic","atomic+random","random","file"],"default":"atomic+random"},"tqr":{"type":"boolean","default":false,"description":"If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"},"real_space":{"type":"boolean","default":false,"description":"If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!"}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/hubbard","$schema":"http://json-schema.org/draft-07/schema#","title":"hubbard schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["atomic","ortho-atomic","norm-atomic","wf","pseudo"]},"values":{"oneOf":[{"description":"IF DFT+U","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1764","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1784","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}}]}},{"description":"IF DFT+U+J","type":"array","items":{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1817","additionalProperties":false,"properties":{"paramType":{"type":"string","enum":["U","J","B","E2","E3"],"description":"character describing the type of Hubbard parameter allowed values: U, J and either B (for d-orbitals) or E2 and E3 (for f-orbitals)"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"paramValue":{"type":"number","description":"value of the J0 parameter (in eV)"}}}},{"description":"IF DFT+U+V","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1847","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1865","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1884","additionalProperties":false,"properties":{"V":{"type":"string","enum":["V"],"description":"string constant \"V\"; indicates the specs for the V parameter will be given"},"label(I)":{"type":"string","description":"label of the atom I (as defined in ATOMIC_SPECIES)"},"manifold(I)":{"type":"string","description":"specs of the manifold for atom I (e.g., 3d, 2p...)"},"label(J)":{"type":"string","description":"label of the atom J (as defined in ATOMIC_SPECIES)"},"manifold(J)":{"type":"string","description":"specs of the manifold for atom J (e.g., 3d, 2p...)"},"I":{"type":"integer","description":"index of the atom I"},"J":{"type":"integer","description":"index of the atom J"},"v_val(I,J)":{"type":"number","description":"value of the V parameter for the atom pair I,J (in eV)"}}}]}}]}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/ions","$schema":"http://json-schema.org/draft-07/schema#","title":"ions schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp","fire"],"default":"bfgs","description":"CASE: calculation == 'relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["verlet","langevin","langevin-smc"],"default":"verlet","description":"CASE: calculation == 'md'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp"],"default":"bfgs","description":"CASE: calculation == 'vc-relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["beeman"],"default":"beeman","description":"CASE: calculation == 'vc-md'"}}}],"properties":{"ion_positions":{"type":"string","enum":["default","from_input"],"default":"default"},"ion_velocities":{"type":"string","enum":["default","from_input"],"default":"default"},"pot_extrapolation":{"type":"string","enum":["none","atomic","first_order","second_order"],"default":"atomic","description":"Used to extrapolate the potential from preceding ionic steps."},"wfc_extrapolation":{"type":"string","enum":["none","first_order","second_order"],"default":"none","description":"Used to extrapolate the wavefunctions from preceding ionic steps."},"remove_rigid_rot":{"type":"boolean","default":false,"description":"This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells."},"ion_temperature":{"type":"string","enum":["rescaling","rescale-v","rescale-T","reduce-T","berendsen","andersen","svr","initial","not_controlled"],"default":"not_controlled"},"tempw":{"type":"number","description":"Starting temperature (Kelvin) in MD runs target temperature for most thermostats.","default":300},"tolp":{"type":"number","description":"Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.","default":100},"delta_t":{"type":"number","default":1},"nraise":{"type":"integer","default":1},"refold_pos":{"type":"boolean","default":false,"description":"This keyword applies only in the case of molecular dynamics or damped dynamics. If true the ions are refolded at each step into the supercell."},"upscale":{"type":"number","description":"Max reduction factor for conv_thr during structural optimization conv_thr is automatically reduced when the relaxation approaches convergence so that forces are still accurate, but conv_thr will not be reduced to less that conv_thr / upscale.","default":100},"bfgs_ndim":{"type":"integer","default":1,"description":"Number of old forces and displacements vectors used in the PULAY mixing of the residual vectors obtained on the basis of the inverse hessian matrix given by the BFGS algorithm."},"trust_radius_max":{"type":"number","description":"Maximum ionic displacement in the structural relaxation. (bfgs only)","default":0.8},"trust_radius_min":{"type":"number","description":"Minimum ionic displacement in the structural relaxation BFGS is reset when trust_radius < trust_radius_min. (bfgs only)","default":0.001},"trust_radius_ini":{"type":"number","description":"Initial ionic displacement in the structural relaxation. (bfgs only)","default":0.5},"w_1":{"type":"number","default":0.01},"w_2":{"type":"number","description":"Parameters used in line search based on the Wolfe conditions. (bfgs only)","default":0.5},"fire_alpha_init":{"type":"number","description":"Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3","default":0.2},"fire_falpha":{"type":"number","description":"Scaling of the alpha mixing parameter for steps with P > 0;","default":0.99},"fire_nmin":{"type":"integer","default":5,"description":"Minimum number of steps with P > 0 before increase of dt"},"fire_f_inc":{"type":"number","description":"Factor for increasing dt","default":1.1},"fire_f_dec":{"type":"number","description":"Factor for decreasing dt","default":0.5},"fire_dtmax":{"type":"number","description":"Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt","default":10}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/k-points","$schema":"http://json-schema.org/draft-07/schema#","title":"k points schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["tpiba","automatic","crystal","gamma","tpiba_b","crystal_b","tpiba_c","crystal_c"]},"values":{"oneOf":[{"type":"array","description":"K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c","items":{"type":"object","additionalProperties":false,"properties":{"nks":{"type":"integer","description":"Number of supplied special k-points."},"xk_x":{"type":"number"},"xk_y":{"type":"number"},"xk_z":{"type":"number"},"wk":{"type":"number"}}}},{"type":"object","description":"K_POINTS automatic","additionalProperties":false,"properties":{"nk1":{"type":"integer","description":"Number of supplied special k-points."},"nk2":{"type":"integer","description":"Number of supplied special k-points."},"nk3":{"type":"integer","description":"Number of supplied special k-points."},"sk1":{"type":"integer","description":"Number of supplied special k-points."},"sk2":{"type":"integer","description":"Number of supplied special k-points."},"sk3":{"type":"integer","description":"Number of supplied special k-points."}}},{"type":"null","description":"K_POINTS gamma"}]}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/system","$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","additionalProperties":false,"anyOf":[{"properties":{"celldm":{"type":"array","items":{"type":"number"},"minItems":6,"maxItems":6}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. Must be .gt. ecutwfc. Not implemented for stress calculation and for US-PP and PAW pseudopotentials."},"nr1":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr2":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr3":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr1s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr2s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr3s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nosym":{"type":"boolean","default":false},"nosym_evc":{"type":"boolean","default":false},"noinv":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of k => -k symmetry (time reversal) in k-point generation"},"no_t_rev":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of magnetic symmetry operations that consist in a rotation + time reversal."},"force_symmorphic":{"type":"boolean","default":false,"description":"if (.TRUE.) force the symmetry group to be symmorphic by disabling symmetry operations having an associated fractionary translation"},"use_all_frac":{"type":"boolean","default":false},"occupations":{"type":"string","enum":["smearing","tetrahedra","tetrahedra_lin","tetrahedra_opt","fixed","from_input"]},"one_atom_occupations":{"type":"boolean","default":false},"starting_spin_angle":{"type":"boolean","default":false},"degauss_cond":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in the conduction manifold in a two-chemical potential calculation (twochem=.true.)."},"nelec_cond":{"type":"number","default":0,"description":"Number of electrons placed in the conduction manifold in a two-chemical potential calculation (twochem=.true.). Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost."},"sci_vb":{"type":"number","default":0,"description":"Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"sci_cb":{"type":"number","default":0,"description":"Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"noncolin":{"type":"boolean","default":false,"description":"if .true. the program will perform a noncollinear calculation."},"ecfixed":{"type":"number","default":0},"qcutz":{"type":"number","default":0},"q2sigma":{"type":"number","default":0.1},"input_dft":{"type":"string","description":"Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"},"ace":{"type":"boolean","default":true,"description":"Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092"},"exx_fraction":{"type":"number","description":"Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."},"screening_parameter":{"type":"number","default":0.106,"description":"screening_parameter for HSE like hybrid functionals."},"exxdiv_treatment":{"type":"string","default":"gygi-baldereschi","enum":["gygi-baldereschi","vcut_spherical","vcut_ws","none"]},"x_gamma_extrapolation":{"type":"boolean","default":true,"description":"Specific for EXX. If .true., extrapolate the G=0 term of the potential"},"ecutvcut":{"type":"number","description":"Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors."},"nqx1":{"type":"integer","default":0,"description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx2":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx3":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"localization_thr":{"type":"number","default":0,"description":"Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation"},"Hubbard_occ":{"type":"array","items":{"type":"array","items":[{"type":"integer","minimum":1},{"type":"integer","minimum":1,"maximum":3},{"type":"number"}],"minItems":3,"maxItems":3}},"Hubbard_alpha":{"type":"array","items":{"type":"number","default":0}},"Hubbard_beta":{"type":"array","items":{"type":"number","default":0}},"starting_ns_eigenvalue":{"type":"array","items":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"dmft":{"type":"boolean","default":false,"description":"If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types."},"angle2":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only."},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","items":{"type":"number","default":0},"maxItems":3,"minItems":3},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}},"required":["ibrav","nat","ntyp","ecutwfc"]},{"$id":"3pse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","additionalProperties":false,"type":"object","properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","additionalProperties":false,"anyOf":[{"properties":{"celldm":{"type":"array","items":{"type":"number"},"minItems":6,"maxItems":6}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. Must be .gt. ecutwfc. Not implemented for stress calculation and for US-PP and PAW pseudopotentials."},"nr1":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr2":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr3":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr1s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr2s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr3s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nosym":{"type":"boolean","default":false},"nosym_evc":{"type":"boolean","default":false},"noinv":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of k => -k symmetry (time reversal) in k-point generation"},"no_t_rev":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of magnetic symmetry operations that consist in a rotation + time reversal."},"force_symmorphic":{"type":"boolean","default":false,"description":"if (.TRUE.) force the symmetry group to be symmorphic by disabling symmetry operations having an associated fractionary translation"},"use_all_frac":{"type":"boolean","default":false},"occupations":{"type":"string","enum":["smearing","tetrahedra","tetrahedra_lin","tetrahedra_opt","fixed","from_input"]},"one_atom_occupations":{"type":"boolean","default":false},"starting_spin_angle":{"type":"boolean","default":false},"degauss_cond":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in the conduction manifold in a two-chemical potential calculation (twochem=.true.)."},"nelec_cond":{"type":"number","default":0,"description":"Number of electrons placed in the conduction manifold in a two-chemical potential calculation (twochem=.true.). Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost."},"sci_vb":{"type":"number","default":0,"description":"Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"sci_cb":{"type":"number","default":0,"description":"Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"noncolin":{"type":"boolean","default":false,"description":"if .true. the program will perform a noncollinear calculation."},"ecfixed":{"type":"number","default":0},"qcutz":{"type":"number","default":0},"q2sigma":{"type":"number","default":0.1},"input_dft":{"type":"string","description":"Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"},"ace":{"type":"boolean","default":true,"description":"Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092"},"exx_fraction":{"type":"number","description":"Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."},"screening_parameter":{"type":"number","default":0.106,"description":"screening_parameter for HSE like hybrid functionals."},"exxdiv_treatment":{"type":"string","default":"gygi-baldereschi","enum":["gygi-baldereschi","vcut_spherical","vcut_ws","none"]},"x_gamma_extrapolation":{"type":"boolean","default":true,"description":"Specific for EXX. If .true., extrapolate the G=0 term of the potential"},"ecutvcut":{"type":"number","description":"Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors."},"nqx1":{"type":"integer","default":0,"description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx2":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx3":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"localization_thr":{"type":"number","default":0,"description":"Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation"},"Hubbard_occ":{"type":"array","items":{"type":"array","items":[{"type":"integer","minimum":1},{"type":"integer","minimum":1,"maximum":3},{"type":"number"}],"minItems":3,"maxItems":3}},"Hubbard_alpha":{"type":"array","items":{"type":"number","default":0}},"Hubbard_beta":{"type":"array","items":{"type":"number","default":0}},"starting_ns_eigenvalue":{"type":"array","items":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"dmft":{"type":"boolean","default":false,"description":"If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types."},"angle2":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only."},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","items":{"type":"number","default":0},"maxItems":3,"minItems":3},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}},"required":["ibrav","nat","ntyp","ecutwfc"]},"&ELECTRONS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"electrons schema","type":"object","additionalProperties":false,"properties":{"electron_maxstep":{"type":"integer","default":100,"description":"maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops."},"exx_maxstep":{"type":"integer","default":100,"description":"maximum number of outer iterations in a scf calculation with exact exchange."},"scf_must_converge":{"type":"boolean","default":true,"description":"If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care."},"conv_thr":{"type":"number"},"adaptive_thr":{"type":"boolean","default":false,"description":"If .TRUE. this turns on the use of an adaptive conv_thr for the inner scf loops when using EXX."},"conv_thr_init":{"type":"number","description":"When adaptive_thr = .TRUE. this is the convergence threshold used for the first scf cycle."},"conv_thr_multi":{"type":"number","description":"When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: max( conv_thr, conv_thr_multi * dexx )"},"mixing_mode":{"type":"string","enum":["plain","TF","local-TF"],"default":"plain"},"mixing_beta":{"type":"number","description":"mixing factor for self-consistency"},"mixing_ndim":{"type":"integer","default":8,"description":"number of iterations used in mixing scheme"},"mixing_fixed_ns":{"type":"integer","default":0,"description":"For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term )."},"diagonalization":{"type":"string","enum":["david","cg","ppcg","paro","ParO","rmm-davidson","rmm-paro"],"default":"david"},"diago_thr_init":{"type":"number","description":"Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence)."},"diago_cg_maxiter":{"type":"integer","description":"For conjugate gradient diagonalization: max number of iterations"},"diago_ppcg_maxiter":{"type":"integer","description":"For ppcg diagonalization: max number of iterations"},"diago_david_ndim":{"type":"integer","default":2,"description":"For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_ndim":{"type":"integer","default":4,"description":"For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_conv":{"type":"boolean","default":false,"description":"If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once."},"diago_gs_nblock":{"type":"integer","default":16,"description":"For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization"},"diago_full_acc":{"type":"boolean","default":false,"description":"If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties)."},"efield":{"type":"number","description":"Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."},"efield_cart":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"efield_phase":{"type":"string","enum":["read","write","none"],"default":"none"},"startingpot":{"type":"string","enum":["atomic","file"]},"startingwfc":{"type":"string","enum":["atomic","atomic+random","random","file"],"default":"atomic+random"},"tqr":{"type":"boolean","default":false,"description":"If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"},"real_space":{"type":"boolean","default":false,"description":"If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!"}}},"&IONS":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"ions schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp","fire"],"default":"bfgs","description":"CASE: calculation == 'relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["verlet","langevin","langevin-smc"],"default":"verlet","description":"CASE: calculation == 'md'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp"],"default":"bfgs","description":"CASE: calculation == 'vc-relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["beeman"],"default":"beeman","description":"CASE: calculation == 'vc-md'"}}}],"properties":{"ion_positions":{"type":"string","enum":["default","from_input"],"default":"default"},"ion_velocities":{"type":"string","enum":["default","from_input"],"default":"default"},"pot_extrapolation":{"type":"string","enum":["none","atomic","first_order","second_order"],"default":"atomic","description":"Used to extrapolate the potential from preceding ionic steps."},"wfc_extrapolation":{"type":"string","enum":["none","first_order","second_order"],"default":"none","description":"Used to extrapolate the wavefunctions from preceding ionic steps."},"remove_rigid_rot":{"type":"boolean","default":false,"description":"This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells."},"ion_temperature":{"type":"string","enum":["rescaling","rescale-v","rescale-T","reduce-T","berendsen","andersen","svr","initial","not_controlled"],"default":"not_controlled"},"tempw":{"type":"number","description":"Starting temperature (Kelvin) in MD runs target temperature for most thermostats.","default":300},"tolp":{"type":"number","description":"Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.","default":100},"delta_t":{"type":"number","default":1},"nraise":{"type":"integer","default":1},"refold_pos":{"type":"boolean","default":false,"description":"This keyword applies only in the case of molecular dynamics or damped dynamics. If true the ions are refolded at each step into the supercell."},"upscale":{"type":"number","description":"Max reduction factor for conv_thr during structural optimization conv_thr is automatically reduced when the relaxation approaches convergence so that forces are still accurate, but conv_thr will not be reduced to less that conv_thr / upscale.","default":100},"bfgs_ndim":{"type":"integer","default":1,"description":"Number of old forces and displacements vectors used in the PULAY mixing of the residual vectors obtained on the basis of the inverse hessian matrix given by the BFGS algorithm."},"trust_radius_max":{"type":"number","description":"Maximum ionic displacement in the structural relaxation. (bfgs only)","default":0.8},"trust_radius_min":{"type":"number","description":"Minimum ionic displacement in the structural relaxation BFGS is reset when trust_radius < trust_radius_min. (bfgs only)","default":0.001},"trust_radius_ini":{"type":"number","description":"Initial ionic displacement in the structural relaxation. (bfgs only)","default":0.5},"w_1":{"type":"number","default":0.01},"w_2":{"type":"number","description":"Parameters used in line search based on the Wolfe conditions. (bfgs only)","default":0.5},"fire_alpha_init":{"type":"number","description":"Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3","default":0.2},"fire_falpha":{"type":"number","description":"Scaling of the alpha mixing parameter for steps with P > 0;","default":0.99},"fire_nmin":{"type":"integer","default":5,"description":"Minimum number of steps with P > 0 before increase of dt"},"fire_f_inc":{"type":"number","description":"Factor for increasing dt","default":1.1},"fire_f_dec":{"type":"number","description":"Factor for decreasing dt","default":0.5},"fire_dtmax":{"type":"number","description":"Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt","default":10}}},{"type":"null"}]},"&CELL":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"cell schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","sd","damp-pr","damp-w","bfgs"],"default":"bfgs","description":"CASE ( calculation == 'vc-relax' )"}}},{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","pr","w"],"description":"CASE ( calculation == 'vc-md' )"}}}],"properties":{"press":{"type":"number","description":"Target pressure [KBar] in a variable-cell md or relaxation run.","default":0},"wmass":{"type":"number","description":"Fictitious cell mass [amu] for variable-cell simulations (both 'vc-md' and 'vc-relax'). Default: 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD"},"cell_factor":{"type":"number","description":"Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation. Default: 2.0 for variable-cell calculations, 1.0 otherwise"},"press_conv_thr":{"type":"number","default":0.5,"description":"Convergence threshold on the pressure for variable cell relaxation ('vc-relax' : note that the other convergence thresholds for ionic relaxation apply as well)."},"cell_dofree":{"type":"string","enum":["all","ibrav","a","b","c","fixa","fixb","fixc","x","y","xy","xz","xyz","shape","volume","2Dxy","2Dshape","epitaxial_ab","epitaxial_ac","epitaxial_bc"],"default":"all","description":"Select which of the cell parameters should be moved"}}},{"type":"null"}]},"ATOMIC_SPECIES":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic species schema","type":"object","additionalProperties":false,"properties":{"values":{"type":"array","items":{"type":"object","additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"Mass_X":{"type":"number","description":"mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"},"PseudoPot_X":{"type":"string","description":"PseudoPot_X"}}}}}},"ATOMIC_POSITIONS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic positions schema","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1493","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom","crystal","crystal_sg"],"default":"alat"},"values":{"type":"array","items":{"type":"object","additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom as specified in ATOMIC_SPECIES"},"x":{"type":"number","description":"atomic positions"},"y":{"type":"number","description":"atomic positions"},"z":{"type":"number","description":"atomic positions"},"if_pos(1)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(2)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(3)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1}},"required":["x","y","z"]}}}},"K_POINTS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"k points schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["tpiba","automatic","crystal","gamma","tpiba_b","crystal_b","tpiba_c","crystal_c"]},"values":{"oneOf":[{"type":"array","description":"K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c","items":{"type":"object","additionalProperties":false,"properties":{"nks":{"type":"integer","description":"Number of supplied special k-points."},"xk_x":{"type":"number"},"xk_y":{"type":"number"},"xk_z":{"type":"number"},"wk":{"type":"number"}}}},{"type":"object","description":"K_POINTS automatic","additionalProperties":false,"properties":{"nk1":{"type":"integer","description":"Number of supplied special k-points."},"nk2":{"type":"integer","description":"Number of supplied special k-points."},"nk3":{"type":"integer","description":"Number of supplied special k-points."},"sk1":{"type":"integer","description":"Number of supplied special k-points."},"sk2":{"type":"integer","description":"Number of supplied special k-points."},"sk3":{"type":"integer","description":"Number of supplied special k-points."}}},{"type":"null","description":"K_POINTS gamma"}]}}},"CELL_PARAMETERS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"cell parameters schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom"],"description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"values":{"type":"object","additionalProperties":false,"properties":{"v1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"v2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"v3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}}}}},"HUBBARD":{"$schema":"http://json-schema.org/draft-07/schema#","title":"hubbard schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["atomic","ortho-atomic","norm-atomic","wf","pseudo"]},"values":{"oneOf":[{"description":"IF DFT+U","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1764","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1784","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}}]}},{"description":"IF DFT+U+J","type":"array","items":{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1817","additionalProperties":false,"properties":{"paramType":{"type":"string","enum":["U","J","B","E2","E3"],"description":"character describing the type of Hubbard parameter allowed values: U, J and either B (for d-orbitals) or E2 and E3 (for f-orbitals)"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"paramValue":{"type":"number","description":"value of the J0 parameter (in eV)"}}}},{"description":"IF DFT+U+V","type":"array","items":{"oneOf":[{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1847","additionalProperties":false,"properties":{"U":{"type":"string","enum":["U"],"description":"string constant \"U\"; indicates the specs for the U parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"u_val":{"type":"number","description":"value of the U parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1865","additionalProperties":false,"properties":{"J0":{"type":"string","enum":["J0"],"description":"string constant \"J0\"; indicates the specs for the J0 parameter will be given"},"label":{"type":"string","description":"label of the atom (as defined in ATOMIC_SPECIES)"},"manifold":{"type":"string","description":"specs of the manifold (e.g., 3d, 2p...)"},"j0_val":{"type":"number","description":"value of the J0 parameter (in eV)"}}},{"type":"object","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1884","additionalProperties":false,"properties":{"V":{"type":"string","enum":["V"],"description":"string constant \"V\"; indicates the specs for the V parameter will be given"},"label(I)":{"type":"string","description":"label of the atom I (as defined in ATOMIC_SPECIES)"},"manifold(I)":{"type":"string","description":"specs of the manifold for atom I (e.g., 3d, 2p...)"},"label(J)":{"type":"string","description":"label of the atom J (as defined in ATOMIC_SPECIES)"},"manifold(J)":{"type":"string","description":"specs of the manifold for atom J (e.g., 3d, 2p...)"},"I":{"type":"integer","description":"index of the atom I"},"J":{"type":"integer","description":"index of the atom J"},"v_val(I,J)":{"type":"number","description":"value of the V parameter for the atom pair I,J (in eV)"}}}]}}]}}}}},{"$id":"core/abstract/2d-data","$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]},{"$id":"core/abstract/2d-plot","$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]},{"$id":"core/abstract/3d-grid","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional grid schema","type":"object","properties":{"dimensions":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"shifts":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["dimensions","shifts"]},{"$id":"core/abstract/3d-tensor","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional tensor schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":3,"maxItems":3},{"$id":"core/abstract/3d-vector-basis","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]},{"$id":"core/abstract/point","$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}]},{"$id":"core/abstract/vector","$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]},{"$id":"core/primitive/1d-data-series","$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}},{"$id":"core/primitive/3d-lattice","$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]},{"$id":"core/primitive/array-of-3-booleans","$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3},{"$id":"core/primitive/array-of-3-numbers","$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$id":"core/primitive/array-of-ids","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}},{"$id":"core/primitive/array-of-strings","$schema":"http://json-schema.org/draft-07/schema#","title":"array of strings","description":"array of strings, e.g. metadata tags","type":"array","items":{"type":"string","uniqueItems":true}},{"$id":"core/primitive/axis","$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},{"$id":"core/primitive/group-info","$schema":"http://json-schema.org/draft-07/schema#","title":"Group info schema for nodes in a graph","type":"object","properties":{"groupName":{"description":"Human-readable name of group of nodes","type":"string"},"groupId":{"description":"Unique identifier of the group a node belongs to","type":"string"}}},{"$id":"core/primitive/integer-one-or-zero","$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},{"$id":"core/primitive/linked-list/base-node","$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}},{"$id":"core/primitive/linked-list/named-node","$schema":"http://json-schema.org/draft-07/schema#","title":"Named node schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}}]},{"$id":"core/primitive/linked-list/named-node-in-group","$schema":"http://json-schema.org/draft-07/schema#","title":"Named node in group schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named node schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Group info schema for nodes in a graph","type":"object","properties":{"groupName":{"description":"Human-readable name of group of nodes","type":"string"},"groupId":{"description":"Unique identifier of the group a node belongs to","type":"string"}}}]},{"$id":"core/primitive/linked-list/node-with-type","$schema":"http://json-schema.org/draft-07/schema#","title":"Typed node schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}}],"properties":{"type":{"type":"string"}}},{"$id":"core/primitive/linked-list","$schema":"http://json-schema.org/draft-07/schema#","title":"linked list schema","type":"array","items":{"type":"object","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named node schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named node in group schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named node schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Group info schema for nodes in a graph","type":"object","properties":{"groupName":{"description":"Human-readable name of group of nodes","type":"string"},"groupId":{"description":"Unique identifier of the group a node belongs to","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Typed node schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"basic node schema (linked list)","type":"object","allOf":[{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}],"properties":{"next":{"description":"Flowchart ID of next node","type":"string"},"head":{"description":"Whether node is head node or not","type":"boolean"}},"definitions":{"flowchart-id":{"properties":{"flowchartId":{"description":"Unique flowchart ID of node","type":"string"}},"required":["flowchartId"]}}}],"properties":{"type":{"type":"string"}}}],"uniqueItems":true}},{"$id":"core/primitive/scalar","$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]},{"$id":"core/primitive/slugified-entry","$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"$id":"core/primitive/slugified-entry-or-slug","$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},{"$id":"core/primitive/string","$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]},{"$id":"core/reference/exabyte","$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$id":"core/reference/experiment/condition","$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}},"required":["name"]},{"$id":"core/reference/experiment/location","$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}},"required":["latitude","longitude"]},{"$id":"core/reference/experiment","$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}},"required":["name"]}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}},"required":["latitude","longitude"]},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}}},"required":["conditions","authors","title","method","timestamp"]},{"$id":"core/reference/literature/name","$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]},{"$id":"core/reference/literature/pages","$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]},{"$id":"core/reference/literature","$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}},{"$id":"core/reference/modeling/exabyte","$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by exabyte calculation","type":"object","properties":{"type":{"enum":["exabyte"]},"title":{"description":"Human-readable title of the job","type":"string","maxLength":300},"_id":{"description":"job identifier","type":"string"},"owner":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}},"required":["title","_id","owner"]},{"$id":"core/reference/modeling","$schema":"http://json-schema.org/draft-07/schema#","title":"info for property obtained by modeling, only supports exabyte-originated data atm, but easily extendable","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by exabyte calculation","type":"object","properties":{"type":{"enum":["exabyte"]},"title":{"description":"Human-readable title of the job","type":"string","maxLength":300},"_id":{"description":"job identifier","type":"string"},"owner":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}},"required":["title","_id","owner"]}]},{"$id":"core/reference","$schema":"http://json-schema.org/draft-07/schema#","title":"reference schema (using `anyOf` instead of `oneOf` below b/c current reference schemas overlap)","anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for property obtained by modeling, only supports exabyte-originated data atm, but easily extendable","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by exabyte calculation","type":"object","properties":{"type":{"enum":["exabyte"]},"title":{"description":"Human-readable title of the job","type":"string","maxLength":300},"_id":{"description":"job identifier","type":"string"},"owner":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}},"required":["title","_id","owner"]}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}},"required":["name"]}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}},"required":["latitude","longitude"]},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}}},"required":["conditions","authors","title","method","timestamp"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}]},{"$id":"core/reusable/atomic-data/per-orbital","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital","description":"Atomic properties per orbital e.g., Hubbard U parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"}}},{"$id":"core/reusable/atomic-data/per-orbital-pair","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair","description":"Atomic properties per orbital pair e.g., Hubbard V parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."}}},{"$id":"core/reusable/atomic-data/value-number","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data numeric properties","description":"Numeric value specific to atomic data","type":"object","properties":{"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}},{"$id":"core/reusable/atomic-data/value-string","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data string properties","description":"String value specific to atomic data","type":"object","properties":{"value":{"type":"string","description":"String value specific to atomic data"}}},{"$id":"core/reusable/atomic-data-per-orbital-numeric","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital","description":"Atomic properties per orbital e.g., Hubbard U parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data numeric properties","description":"Numeric value specific to atomic data","type":"object","properties":{"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}]},{"$id":"core/reusable/atomic-data-per-orbital-pair-numeric","$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair","description":"Atomic properties per orbital pair e.g., Hubbard V parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data numeric properties","description":"Numeric value specific to atomic data","type":"object","properties":{"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}]},{"$id":"core/reusable/atomic-orbital","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}},{"$id":"core/reusable/atomic-scalars","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic scalars vectors schema","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}}}},{"$id":"core/reusable/atomic-strings","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic strings vectors schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"properties":{"value":{"type":"string"}}}},{"$id":"core/reusable/atomic-vectors","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},{"$id":"core/reusable/band-gap","$schema":"http://json-schema.org/draft-07/schema#","title":"band gap schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"kpointConduction":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}]},"kpointValence":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}]},"eigenvalueConduction":{"description":"eigenvalue at k-point in conduction band","type":"number"},"eigenvalueValence":{"description":"eigenvalue at k-point in valence band","type":"number"},"spin":{"type":"number"},"type":{"type":"string","enum":["direct","indirect"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}},"required":["type"]},{"$id":"core/reusable/categories","$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},{"$id":"core/reusable/category-path","$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"},{"$id":"core/reusable/dielectric-tensor-component","$schema":"http://json-schema.org/draft-07/schema#","title":"Dielectric Tensor","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"","description":"Schema for a function of frequency yielding a nx3 matrix","type":"object","properties":{"frequencies":{"description":"Frequencies","type":"array","items":{"type":"number"}},"components":{"description":"Matrix with 3 columns, e.g. x, y, z","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}}}}],"properties":{"part":{"description":"Real or imaginary part of the dielectric tensor component","type":"string","enum":["real","imaginary"]},"spin":{"type":"number"}},"required":["part","frequencies","components"]},{"$id":"core/reusable/energy","$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]},{"$id":"core/reusable/file-metadata","$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}},{"$id":"core/reusable/frequency-function-matrix","$schema":"http://json-schema.org/draft-07/schema#","title":"","description":"Schema for a function of frequency yielding a nx3 matrix","type":"object","properties":{"frequencies":{"description":"Frequencies","type":"array","items":{"type":"number"}},"components":{"description":"Matrix with 3 columns, e.g. x, y, z","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}}}},{"$id":"reusable/material/slab/repetitions","$schema":"http://json-schema.org/draft-07/schema#","title":"Crystal Repetitions Schema","description":"Number of unit cells to repeat in each direction for a crystal structure","type":"array","items":{"type":"integer","minimum":1},"minItems":3,"maxItems":3,"default":[1,1,1]},{"$id":"reusable/material/slab/enums","$schema":"http://json-schema.org/draft-07/schema#","surfaceTypes":{"$comment":"The surface types used by passivation and surface analysis","enum":["top","bottom","both"]}},{"$id":"reusable/material/slab/miller-indices","$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}],"default":[0,0,1]},{"$id":"reusable/material/slab/termination","$schema":"http://json-schema.org/draft-07/schema#","title":"Termination Schema","description":"Defines a specific termination of a slab","type":"object","required":["chemical_elements","space_group_symmetry_label"],"properties":{"chemical_elements":{"title":"Chemical Elements","description":"Chemical elements at the termination","type":"string"},"space_group_symmetry_label":{"title":"Space Group Symmetry Label","description":"Space group symmetry designation for the termination","type":"string"}}},{"$id":"reusable/material/slab/thickness","$schema":"http://json-schema.org/draft-07/schema#","title":"Thickness Schema","description":"Number of atomic layers in a structural component","type":"integer","minimum":1,"default":1},{"$id":"reusable/material/slab/vacuum","$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},{"$id":"reusable/material/supercell_matrix_2d","$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","items":{"type":"array","items":{"type":"integer"},"minItems":2,"maxItems":2},"minItems":2,"maxItems":2,"default":[[1,0],[0,1]]},{"$id":"reusable/material/supercell_matrix_3d","$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 3D Schema","description":"3x3 matrix of integers for transforming a unit cell into a supercell","type":"array","items":{"type":"array","items":{"type":"integer"},"minItems":3,"maxItems":3},"minItems":3,"maxItems":3,"default":[[1,0,0],[0,1,0],[0,0,1]]},{"$id":"core/reusable/object-storage-container-data","$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},{"$id":"definitions/units","length":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]},"energy":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},"surface_energy":{"enum":["eV/A^2"]},"force":{"enum":["eV/bohr","eV/angstrom","rydberg/a.u.","newton","kg*m/s^2","eV/a.u."]},"volume":{"enum":["cm^3","angstrom^3"]},"numberDensity":{"enum":["1/angstrom^3"]},"density":{"enum":["g/cm^3"]},"frequency":{"enum":["cm-1","THz","meV"]},"pressure":{"enum":["kbar","pa"]},"phononDOS":{"enum":["states/cm-1","states/THz","states/meV"]},"electronicDOS":{"enum":["states/unitcell"]},"magnetic":{"enum":["uB"]},"chargeDensity":{"enum":["e/A"]},"spectralIntensity":{"enum":["(debye/angstrom)^2","km/mol","m/mol","a.u."]}},{"$id":"element","$schema":"http://json-schema.org/draft-07/schema#","title":"element schema","type":"object","properties":{"symbol":{"description":"Element symbol.","type":"string"},"properties":{"type":"array","description":"list of elemental properties","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic radius","description":"atomic radius","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["atomic_radius"]},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"electronegativity","description":"electronegativity for the element (Pauling scale)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["electronegativity"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"ionization potential","description":"ionization potential for the element","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["ionization_potential"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}}]}}}},{"$id":"in-memory-entity/base","$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$id":"in-memory-entity/defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"Defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]},{"$id":"in-memory-entity/has-consistency-check-has-metadata-named-defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"has consistency check has metadata named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Has consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}}}}]},{"$id":"in-memory-entity/named","$schema":"http://json-schema.org/draft-07/schema#","title":"Named in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}}]},{"$id":"in-memory-entity/named-defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]},{"$id":"in-memory-entity/named-defaultable-has-metadata","$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]},{"$id":"in-memory-entity/named-defaultable-runtime-items","$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$id":"job/base","$schema":"http://json-schema.org/draft-07/schema#","title":"job base schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"rmsId":{"description":"Identity used to track jobs originated from command-line","type":"string"},"status":{"description":"job status","enum":["pre-submission","queued","submitted","active","finished","terminate-queued","terminated","error","deleted","timeout"]},"startTime":{"description":"Approximate start time of the job. e.g. within 10 min","type":"string"},"workDir":{"description":"The path to the working directory of this job, when the job originates from command-line","type":"string"},"compute":{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false}],"default":{}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},"_project":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"_material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"parent":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"runtimeContext":{"description":"Context variables that the job will have access to at runtime","type":"object"},"scopeTrack":{"description":"history of the workflow scope on each update","type":"array","items":{"type":"object","properties":{"repetition":{"type":"number"},"scope":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow scope schema","type":"object","properties":{"global":{"type":"object","additionalProperties":true},"local":{"type":"object","additionalProperties":true}},"required":["global","local"]}}}}},"required":["status","compute","_project"]},{"$id":"job/compute","$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false}],"default":{}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"$id":"job","$schema":"http://json-schema.org/draft-07/schema#","title":"job schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"job base schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"rmsId":{"description":"Identity used to track jobs originated from command-line","type":"string"},"status":{"description":"job status","enum":["pre-submission","queued","submitted","active","finished","terminate-queued","terminated","error","deleted","timeout"]},"startTime":{"description":"Approximate start time of the job. e.g. within 10 min","type":"string"},"workDir":{"description":"The path to the working directory of this job, when the job originates from command-line","type":"string"},"compute":{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false}],"default":{}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},"_project":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"_material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"parent":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"runtimeContext":{"description":"Context variables that the job will have access to at runtime","type":"object"},"scopeTrack":{"description":"history of the workflow scope on each update","type":"array","items":{"type":"object","properties":{"repetition":{"type":"number"},"scope":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow scope schema","type":"object","properties":{"global":{"type":"object","additionalProperties":true},"local":{"type":"object","additionalProperties":true}},"required":["global","local"]}}}}},"required":["status","compute","_project"]}],"properties":{"workflow":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base workflow schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}}}}],"properties":{"subworkflows":{"description":"Array of subworkflows. Subworkflow can be an instance of workflow to allow for nesting","type":"array","items":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Subworkflow","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"BaseFlow","type":"object","properties":{"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false}],"default":{}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}},"required":["name","units"]}],"properties":{"units":{"description":"Contains the Units of the subworkflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"discriminator":{"propertyName":"type"},"required":["type"]}},"model":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}},"additionalProperties":true,"required":["type","subtype","method"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"isDraft":{"description":"Defines whether to store the results/properties extracted in this unit to properties collection","type":"boolean","default":false}},"required":["model","application"]}]}},"units":{"description":"Contains the Units of the Workflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["map"]},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}},"required":["target"]}},"required":["input","workflowId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["subworkflow"]}}}],"discriminator":{"propertyName":"type"},"required":["type"]}}},"required":["units","subworkflows"]}},"required":["workflow"]},{"$id":"material/builders/base/selector-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Base Selector Parameters Schema","description":"Base parameters for all builder selectors","type":"object","properties":{"default_index":{"description":"Default index for the selector","type":"integer","minimum":0,"default":0}}},{"$id":"material/builders/defects/point-defect-builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Point Defect Builder Parameters Schema","description":"Parameters for the point defect builder","type":"object","properties":{"center_defect":{"description":"Whether to center the defect","type":"boolean","default":false}}},{"$id":"material/builders/defects/slab-defect-builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Defect Builder Parameters Schema","description":"Parameters for the slab defect builder","type":"object","properties":{"auto_add_vacuum":{"description":"Whether to automatically add vacuum","type":"boolean","default":true},"vacuum_thickness":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5}}},{"$id":"material/builders/multi-material/interfaces/slab-grain-boundary-builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Grain Boundary Builder Parameters Schema","description":"Parameters for the slab grain boundary builder","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Selector Parameters Schema","description":"Base parameters for all builder selectors","type":"object","properties":{"default_index":{"description":"Default index for the selector","type":"integer","minimum":0,"default":0}}}],"properties":{"strain_matching_parameters":{"$schema":"http://json-schema.org/draft-07/schema#","title":"ZSL Strain Matching Parameters Schema","description":"Parameters for ZSL strain matching","$comment":"Described in https://pymatgen.org/pymatgen.analysis.interfaces.html#pymatgen.analysis.interfaces.zsl.ZSLGenerator","type":"object","properties":{"max_area":{"description":"Maximum area for strain matching","type":"number","default":50},"max_area_ratio_tol":{"description":"Maximum area ratio tolerance","type":"number","default":0.09},"max_length_tol":{"description":"Maximum length tolerance","type":"number","default":0.03},"max_angle_tol":{"description":"Maximum angle tolerance","type":"number","default":0.01}}}}},{"$id":"material/builders/multi-material/interfaces/surface-grain-boundary-builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Surface Grain Boundary Builder Parameters Schema","description":"Parameters for creating a grain boundary between two surface phases","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Commensurate Lattice Twisted Interface Builder Parameters Schema","description":"Parameters for the commensurate lattice interface builder","type":"object","properties":{"max_supercell_matrix_int":{"description":"The maximum integer for the transformation matrices. If not provided, it will be determined based on the target angle and the lattice vectors automatically.","type":["integer","null"],"default":null},"limit_max_int":{"description":"The limit for the maximum integer for the transformation matrices when searching","type":["integer","null"],"default":42},"angle_tolerance":{"description":"The tolerance for the angle between the commensurate lattices and the target angle, in degrees.","type":"number","default":0.1},"return_first_match":{"description":"Whether to return the first match or all matches.","type":"boolean","default":false}}}],"properties":{"edge_inclusion_tolerance":{"description":"The tolerance to include atoms on the edge of each phase, in angstroms","type":"number","default":1},"distance_tolerance":{"description":"The distance tolerance to remove atoms that are too close, in angstroms","type":"number","default":1}}},{"$id":"material/builders/defects/voronoi-interstitial-point-defect-builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Voronoi Interstitial Point Defect Builder Parameters Schema","description":"Parameters for the Voronoi interstitial point defect builder","#comment":"According to https://github.com/materialsproject/pymatgen-analysis-defects/blob/e2cb285de8be07b38912ae1782285ef1f463a9a9/pymatgen/analysis/defects/generators.py#L343","type":"object","properties":{"clustering_tol":{"description":"Clustering tolerance for merging interstitial sites","type":"number","default":0.5},"min_dist":{"description":"Minimum distance between interstitial and nearest atom","type":"number","default":0.9},"ltol":{"description":"Tolerance for lattice matching","type":"number","default":0.2},"stol":{"description":"Tolerance for structure matching","type":"number","default":0.3},"angle_tol":{"description":"Angle tolerance for structure matching","type":"number","default":5}}},{"$id":"material/builders/multi-material/interfaces/simple/builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Simple Interface Builder Parameters Schema","description":"Parameters for the simple interface builder","type":"object","properties":{"scale_film":{"description":"Whether to scale the film to match the substrate","type":"boolean","default":true},"create_slabs":{"description":"Whether to create slabs from the configurations or use the bulk","type":"boolean","default":true}}},{"$id":"material/builders/multi-material/interfaces/strain-matching/builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Strain Matching Interface Builder Parameters Schema","description":"Parameters for the strain matching interface builder","type":"object","properties":{"strain_matching_parameters":{"description":"Parameters for strain matching","type":["object","null"],"default":null}}},{"$id":"material/builders/multi-material/interfaces/strain-matching/zsl-strain-matching-interface-builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"ZSL Strain Matching Interface Builder Parameters Schema","description":"Parameters for the ZSL strain matching interface builder","type":"object","properties":{"strain_matching_parameters":{"$schema":"http://json-schema.org/draft-07/schema#","title":"ZSL Strain Matching Parameters Schema","description":"Parameters for ZSL strain matching","$comment":"Described in https://pymatgen.org/pymatgen.analysis.interfaces.html#pymatgen.analysis.interfaces.zsl.ZSLGenerator","type":"object","properties":{"max_area":{"description":"Maximum area for strain matching","type":"number","default":50},"max_area_ratio_tol":{"description":"Maximum area ratio tolerance","type":"number","default":0.09},"max_length_tol":{"description":"Maximum length tolerance","type":"number","default":0.03},"max_angle_tol":{"description":"Maximum angle tolerance","type":"number","default":0.01}}}}},{"$id":"material/builders/multi-material/interfaces/strain-matching/zsl-strain-matching-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"ZSL Strain Matching Parameters Schema","description":"Parameters for ZSL strain matching","$comment":"Described in https://pymatgen.org/pymatgen.analysis.interfaces.html#pymatgen.analysis.interfaces.zsl.ZSLGenerator","type":"object","properties":{"max_area":{"description":"Maximum area for strain matching","type":"number","default":50},"max_area_ratio_tol":{"description":"Maximum area ratio tolerance","type":"number","default":0.09},"max_length_tol":{"description":"Maximum length tolerance","type":"number","default":0.03},"max_angle_tol":{"description":"Maximum angle tolerance","type":"number","default":0.01}}},{"$id":"material/builders/multi-material/interfaces/twisted/commensurate-lattice-twisted-interface-builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Commensurate Lattice Twisted Interface Builder Parameters Schema","description":"Parameters for the commensurate lattice interface builder","type":"object","properties":{"max_supercell_matrix_int":{"description":"The maximum integer for the transformation matrices. If not provided, it will be determined based on the target angle and the lattice vectors automatically.","type":["integer","null"],"default":null},"limit_max_int":{"description":"The limit for the maximum integer for the transformation matrices when searching","type":["integer","null"],"default":42},"angle_tolerance":{"description":"The tolerance for the angle between the commensurate lattices and the target angle, in degrees.","type":"number","default":0.1},"return_first_match":{"description":"Whether to return the first match or all matches.","type":"boolean","default":false}}},{"$id":"material/builders/passivation/coordination-based/builder-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Coordination Based Passivation Builder Parameters Schema","description":"Parameters for the CoordinationPassivationBuilder","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Surface Passivation Builder Parameters Schema","description":"Parameters for the SurfacePassivationBuilder, defining how atoms near the surface are detected and passivated","type":"object","properties":{"shadowing_radius":{"description":"Radius around each surface atom to exclude underlying atoms from passivation","type":"number","default":2.5},"depth":{"description":"Depth from the topmost (or bottommost) atom into the material to consider for passivation, accounting for features like islands, adatoms, and terraces","type":"number","default":5}}}],"properties":{"coordination_threshold":{"description":"The coordination number threshold for an atom to be considered undercoordinated","type":"integer","default":3},"bonds_to_passivate":{"description":"The maximum number of bonds to passivate for each undercoordinated atom","type":"integer","default":1},"symmetry_tolerance":{"description":"The tolerance for symmetry comparison of vectors for bonds","type":"number","default":0.1}}},{"$id":"material/builders/passivation/surface/builder_parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Surface Passivation Builder Parameters Schema","description":"Parameters for the SurfacePassivationBuilder, defining how atoms near the surface are detected and passivated","type":"object","properties":{"shadowing_radius":{"description":"Radius around each surface atom to exclude underlying atoms from passivation","type":"number","default":2.5},"depth":{"description":"Depth from the topmost (or bottommost) atom into the material to consider for passivation, accounting for features like islands, adatoms, and terraces","type":"number","default":5}}},{"$id":"material/builders/single-material/two-dimensional/slab/pymatgen-slab-generator-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Pymatgen Slab Generator Parameters Schema","description":"Parameters for the Pymatgen slab generator. https://github.com/materialsproject/pymatgen/blob/585bb673c4aa222669c4b0d72ffeec3dbf092630/pymatgen/core/surface.py#L1187","type":"object","properties":{"min_vacuum_size":{"description":"Minimum size of the vacuum in layers or angstroms","type":["integer","number"],"minimum":0,"default":1},"in_unit_planes":{"description":"Whether to cleave in unit planes","type":"boolean","default":true},"reorient_lattice":{"description":"Whether to reorient the lattice","type":"boolean","default":true},"symmetrize":{"description":"Whether to symmetrize the slab","type":"boolean","default":true}}},{"$id":"material/builders/single-material/two-dimensional/slab/selector-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Selector Parameters Schema","description":"Parameters for slab selection","type":"object","properties":{"termination":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Termination Schema","description":"Defines a specific termination of a slab","type":"object","required":["chemical_elements","space_group_symmetry_label"],"properties":{"chemical_elements":{"title":"Chemical Elements","description":"Chemical elements at the termination","type":"string"},"space_group_symmetry_label":{"title":"Space Group Symmetry Label","description":"Space group symmetry designation for the termination","type":"string"}}}}},{"$id":"material/consistency-check","$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}},{"$id":"material/conventional","$schema":"http://json-schema.org/draft-07/schema#","title":"material conventional schema","type":"object","properties":{"conventional":{"type":"object"}}},{"$id":"material","$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},{"$id":"materials-category/defects/base-defect-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Base Defect Configuration Schema","description":"Base configuration for all defect types","type":"object","required":["crystal"],"properties":{"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]}}},{"$id":"materials-category/defects/enums","$schema":"http://json-schema.org/draft-07/schema#","atomPlacementMethod":{"enum":["coordinate","closest_site","equidistant","crystal_site","voronoi_site"]},"pointDefectType":{"enum":["vacancy","substitution","interstitial","adatom"]},"slabDefectType":{"enum":["island","terrace"]},"complexDefectType":{"enum":["pair"]},"coordinatesShape":{"enum":["sphere","cylinder","rectangle","triangular_prism"]}},{"$id":"materials-category/defects/one-dimensional/surface-grain-boundary-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Surface Grain Boundary Configuration Schema","description":"Configuration for creating a surface grain boundary","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Twisted Interface Configuration Schema","description":"Configuration for creating a twisted interface between two layers","type":"object","required":["film"],"properties":{"film":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"substrate":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"twist_angle":{"description":"Twist angle in degrees","type":"number","default":0},"distance_z":{"description":"Vertical distance between layers in Angstroms","type":"number","minimum":0,"default":3},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5}}}],"properties":{"gap":{"description":"The gap between the two phases","type":"number","default":0},"xy_supercell_matrix":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","items":{"type":"array","items":{"type":"integer"},"minItems":2,"maxItems":2},"minItems":2,"maxItems":2,"default":[[1,0],[0,1]]}}},{"$id":"materials-category/defects/one-dimensional/terrace-slab-defect-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Terrace Slab Defect Configuration Schema","description":"Configuration for a terrace defect on a slab surface","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Defect Configuration Schema","description":"Base configuration for defects in slab structures","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Defect Configuration Schema","description":"Base configuration for all defect types","type":"object","required":["crystal"],"properties":{"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]}}}],"properties":{"number_of_added_layers":{"description":"Number of layers to add to the slab","type":["integer","number"],"minimum":0,"default":1}}}],"properties":{"defect_type":{"const":"terrace"},"cut_direction":{"description":"Direction of the cut as lattice vector","type":"array","items":{"type":"integer"},"minItems":3,"maxItems":3,"default":[1,0,0]},"pivot_coordinate":{"description":"Pivot coordinate where the cut plane passes through","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3,"default":[0.5,0.5,0.5]},"use_cartesian_coordinates":{"description":"Whether to use Cartesian coordinates","type":"boolean","default":false},"rotate_to_match_pbc":{"description":"Whether to rotate the slab to match periodic boundary conditions","type":"boolean","default":true}}},{"$id":"materials-category/defects/slab-defect-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Defect Configuration Schema","description":"Base configuration for defects in slab structures","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Defect Configuration Schema","description":"Base configuration for all defect types","type":"object","required":["crystal"],"properties":{"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]}}}],"properties":{"number_of_added_layers":{"description":"Number of layers to add to the slab","type":["integer","number"],"minimum":0,"default":1}}},{"$id":"materials-category/defects/one-dimensional/island-slab-defect-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Island Slab Defect Configuration Schema","description":"Configuration for an island defect on a slab surface","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Defect Configuration Schema","description":"Base configuration for defects in slab structures","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Defect Configuration Schema","description":"Base configuration for all defect types","type":"object","required":["crystal"],"properties":{"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]}}}],"properties":{"number_of_added_layers":{"description":"Number of layers to add to the slab","type":["integer","number"],"minimum":0,"default":1}}}],"properties":{"defect_type":{"const":"island"},"condition":{"description":"Spatial condition defining the shape of the island","type":"object","required":["shape"],"properties":{"shape":{"enum":["sphere","cylinder","rectangle","triangular_prism"]},"center_position":{"description":"Center position for symmetric shapes","type":"array","items":{"type":"number"},"minItems":2,"maxItems":3},"radius":{"description":"Radius for circular shapes","type":"number","minimum":0},"min_z":{"description":"Minimum z-coordinate in Angstroms","type":"number"},"max_z":{"description":"Maximum z-coordinate in Angstroms","type":"number"},"min_coordinate":{"description":"Minimum coordinates for box shapes","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"max_coordinate":{"description":"Maximum coordinates for box shapes","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"position_on_surface_1":{"description":"First vertex for triangular prism","type":"array","items":{"type":"number"},"minItems":2,"maxItems":2},"position_on_surface_2":{"description":"Second vertex for triangular prism","type":"array","items":{"type":"number"},"minItems":2,"maxItems":2},"position_on_surface_3":{"description":"Third vertex for triangular prism","type":"array","items":{"type":"number"},"minItems":2,"maxItems":2}}}}},{"$id":"materials-category/defects/two-dimensional/slab-grain-boundary-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Grain Boundary Configuration Schema","description":"Configuration for a grain boundary between two phases with different surfaces facing each other","type":"object","required":["phase_1_configuration","phase_2_configuration","phase_1_termination","phase_2_termination","slab_configuration"],"properties":{"phase_1_configuration":{"$schema":"http://json-schema.org/draft-07/schema#","title":"SlabConfiguration Schema","description":"Configuration for creating a slab from a bulk material","type":"object","required":["bulk"],"properties":{"bulk":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"miller_indices":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}],"default":[0,0,1]},"thickness":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Thickness Schema","description":"Number of atomic layers in a structural component","type":"integer","minimum":1,"default":1},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"xy_supercell_matrix":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","items":{"type":"array","items":{"type":"integer"},"minItems":2,"maxItems":2},"minItems":2,"maxItems":2,"default":[[1,0],[0,1]]},"use_conventional_cell":{"title":"Use Conventional Cell","description":"Whether to use conventional cell","type":"boolean","default":true},"use_orthogonal_z":{"title":"Use Orthogonal Z","description":"Whether to make z-axis orthogonal","type":"boolean","default":false},"make_primitive":{"title":"Make Primitive","description":"Whether to make the slab primitive","type":"boolean","default":false}}},"phase_2_configuration":{"$schema":"http://json-schema.org/draft-07/schema#","title":"SlabConfiguration Schema","description":"Configuration for creating a slab from a bulk material","type":"object","required":["bulk"],"properties":{"bulk":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"miller_indices":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}],"default":[0,0,1]},"thickness":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Thickness Schema","description":"Number of atomic layers in a structural component","type":"integer","minimum":1,"default":1},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"xy_supercell_matrix":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","items":{"type":"array","items":{"type":"integer"},"minItems":2,"maxItems":2},"minItems":2,"maxItems":2,"default":[[1,0],[0,1]]},"use_conventional_cell":{"title":"Use Conventional Cell","description":"Whether to use conventional cell","type":"boolean","default":true},"use_orthogonal_z":{"title":"Use Orthogonal Z","description":"Whether to make z-axis orthogonal","type":"boolean","default":false},"make_primitive":{"title":"Make Primitive","description":"Whether to make the slab primitive","type":"boolean","default":false}}},"phase_1_termination":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Termination Schema","description":"Defines a specific termination of a slab","type":"object","required":["chemical_elements","space_group_symmetry_label"],"properties":{"chemical_elements":{"title":"Chemical Elements","description":"Chemical elements at the termination","type":"string"},"space_group_symmetry_label":{"title":"Space Group Symmetry Label","description":"Space group symmetry designation for the termination","type":"string"}}},"phase_2_termination":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Termination Schema","description":"Defines a specific termination of a slab","type":"object","required":["chemical_elements","space_group_symmetry_label"],"properties":{"chemical_elements":{"title":"Chemical Elements","description":"Chemical elements at the termination","type":"string"},"space_group_symmetry_label":{"title":"Space Group Symmetry Label","description":"Space group symmetry designation for the termination","type":"string"}}},"gap":{"description":"The gap between the two phases, in Angstroms","type":"number","default":3},"slab_configuration":{"$schema":"http://json-schema.org/draft-07/schema#","title":"SlabConfiguration Schema","description":"Configuration for creating a slab from a bulk material","type":"object","required":["bulk"],"properties":{"bulk":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"miller_indices":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}],"default":[0,0,1]},"thickness":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Thickness Schema","description":"Number of atomic layers in a structural component","type":"integer","minimum":1,"default":1},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"xy_supercell_matrix":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","items":{"type":"array","items":{"type":"integer"},"minItems":2,"maxItems":2},"minItems":2,"maxItems":2,"default":[[1,0],[0,1]]},"use_conventional_cell":{"title":"Use Conventional Cell","description":"Whether to use conventional cell","type":"boolean","default":true},"use_orthogonal_z":{"title":"Use Orthogonal Z","description":"Whether to make z-axis orthogonal","type":"boolean","default":false},"make_primitive":{"title":"Make Primitive","description":"Whether to make the slab primitive","type":"boolean","default":false}}},"slab_termination":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Termination Schema","description":"Defines a specific termination of a slab","type":"object","required":["chemical_elements","space_group_symmetry_label"],"properties":{"chemical_elements":{"title":"Chemical Elements","description":"Chemical elements at the termination","type":"string"},"space_group_symmetry_label":{"title":"Space Group Symmetry Label","description":"Space group symmetry designation for the termination","type":"string"}}}}},{"$id":"materials-category/defects/zero-dimensional/adatom-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Adatom Configuration Schema","description":"Base configuration for adatom defects on a surface","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Defect Configuration Schema","description":"Base configuration for all defect types","type":"object","required":["crystal"],"properties":{"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]}}}],"required":["position_on_surface","distance_z","chemical_element"],"properties":{"defect_type":{"const":"adatom"},"position_on_surface":{"description":"Position on the surface in 2D crystal coordinates","type":"array","items":{"type":"number"},"minItems":2,"maxItems":2},"distance_z":{"description":"Distance from the surface in Angstroms","type":"number","minimum":0},"chemical_element":{"description":"Chemical element of the adatom","type":"string"}}},{"$id":"materials-category/defects/zero-dimensional/defect-pair-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Point Defect Pair Configuration Schema","description":"Configuration for a pair of point defects","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Defect Configuration Schema","description":"Base configuration for all defect types","type":"object","required":["crystal"],"properties":{"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]}}}],"required":["primary_defect_configuration","secondary_defect_configuration"],"properties":{"defect_type":{"enum":["pair"]},"primary_defect_configuration":{"description":"Configuration for the first defect","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Point Defect Configuration Schema","description":"Configuration for point defects in a crystal","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Defect Configuration Schema","description":"Base configuration for all defect types","type":"object","required":["crystal"],"properties":{"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]}}}],"required":["defect_type","coordinate"],"properties":{"defect_type":{"enum":["vacancy","substitution","interstitial","adatom"]},"coordinate":{"description":"The crystal coordinate of the defect","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3,"default":[0,0,0]},"chemical_element":{"description":"The chemical element for substitution or interstitial defects","type":"string"},"use_cartesian_coordinates":{"description":"Whether coordinates are in cartesian rather than fractional coordinates","type":"boolean","default":false},"placement_method":{"enum":["coordinate","closest_site","equidistant","crystal_site","voronoi_site"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Adatom Configuration Schema","description":"Base configuration for adatom defects on a surface","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Defect Configuration Schema","description":"Base configuration for all defect types","type":"object","required":["crystal"],"properties":{"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]}}}],"required":["position_on_surface","distance_z","chemical_element"],"properties":{"defect_type":{"const":"adatom"},"position_on_surface":{"description":"Position on the surface in 2D crystal coordinates","type":"array","items":{"type":"number"},"minItems":2,"maxItems":2},"distance_z":{"description":"Distance from the surface in Angstroms","type":"number","minimum":0},"chemical_element":{"description":"Chemical element of the adatom","type":"string"}}}]},"secondary_defect_configuration":{"description":"Configuration for the second defect","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Point Defect Configuration Schema","description":"Configuration for point defects in a crystal","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Defect Configuration Schema","description":"Base configuration for all defect types","type":"object","required":["crystal"],"properties":{"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]}}}],"required":["defect_type","coordinate"],"properties":{"defect_type":{"enum":["vacancy","substitution","interstitial","adatom"]},"coordinate":{"description":"The crystal coordinate of the defect","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3,"default":[0,0,0]},"chemical_element":{"description":"The chemical element for substitution or interstitial defects","type":"string"},"use_cartesian_coordinates":{"description":"Whether coordinates are in cartesian rather than fractional coordinates","type":"boolean","default":false},"placement_method":{"enum":["coordinate","closest_site","equidistant","crystal_site","voronoi_site"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Adatom Configuration Schema","description":"Base configuration for adatom defects on a surface","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Defect Configuration Schema","description":"Base configuration for all defect types","type":"object","required":["crystal"],"properties":{"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]}}}],"required":["position_on_surface","distance_z","chemical_element"],"properties":{"defect_type":{"const":"adatom"},"position_on_surface":{"description":"Position on the surface in 2D crystal coordinates","type":"array","items":{"type":"number"},"minItems":2,"maxItems":2},"distance_z":{"description":"Distance from the surface in Angstroms","type":"number","minimum":0},"chemical_element":{"description":"Chemical element of the adatom","type":"string"}}}]}}},{"$id":"materials-category/defects/zero-dimensional/point-defect-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Point Defect Configuration Schema","description":"Configuration for point defects in a crystal","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Defect Configuration Schema","description":"Base configuration for all defect types","type":"object","required":["crystal"],"properties":{"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]}}}],"required":["defect_type","coordinate"],"properties":{"defect_type":{"enum":["vacancy","substitution","interstitial","adatom"]},"coordinate":{"description":"The crystal coordinate of the defect","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3,"default":[0,0,0]},"chemical_element":{"description":"The chemical element for substitution or interstitial defects","type":"string"},"use_cartesian_coordinates":{"description":"Whether coordinates are in cartesian rather than fractional coordinates","type":"boolean","default":false},"placement_method":{"enum":["coordinate","closest_site","equidistant","crystal_site","voronoi_site"]}}},{"$id":"materials-category/defects/zero-dimensional/slab-point-defect-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Point Defect Configuration Schema","description":"Configuration for point defects on a slab surface","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Slab Defect Configuration Schema","description":"Base configuration for defects in slab structures","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Defect Configuration Schema","description":"Base configuration for all defect types","type":"object","required":["crystal"],"properties":{"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]}}}],"properties":{"number_of_added_layers":{"description":"Number of layers to add to the slab","type":["integer","number"],"minimum":0,"default":1}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Point Defect Configuration Schema","description":"Configuration for point defects in a crystal","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Defect Configuration Schema","description":"Base configuration for all defect types","type":"object","required":["crystal"],"properties":{"crystal":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]}}}],"required":["defect_type","coordinate"],"properties":{"defect_type":{"enum":["vacancy","substitution","interstitial","adatom"]},"coordinate":{"description":"The crystal coordinate of the defect","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3,"default":[0,0,0]},"chemical_element":{"description":"The chemical element for substitution or interstitial defects","type":"string"},"use_cartesian_coordinates":{"description":"Whether coordinates are in cartesian rather than fractional coordinates","type":"boolean","default":false},"placement_method":{"enum":["coordinate","closest_site","equidistant","crystal_site","voronoi_site"]}}}],"required":["position_on_surface","distance_z"],"properties":{"position_on_surface":{"description":"Position on the slab surface in 2D crystal coordinates","type":"array","items":{"type":"number"},"minItems":2,"maxItems":2},"distance_z":{"description":"Distance from the surface in Angstroms","type":"number","minimum":0}}},{"$id":"materials-category/multi-material/interfaces/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Interface Configuration Schema","description":"Configuration for an interface between two slabs","type":"object","required":["film_configuration","substrate_configuration","film_termination","substrate_termination"],"properties":{"film_configuration":{"$schema":"http://json-schema.org/draft-07/schema#","title":"SlabConfiguration Schema","description":"Configuration for creating a slab from a bulk material","type":"object","required":["bulk"],"properties":{"bulk":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"miller_indices":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}],"default":[0,0,1]},"thickness":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Thickness Schema","description":"Number of atomic layers in a structural component","type":"integer","minimum":1,"default":1},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"xy_supercell_matrix":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","items":{"type":"array","items":{"type":"integer"},"minItems":2,"maxItems":2},"minItems":2,"maxItems":2,"default":[[1,0],[0,1]]},"use_conventional_cell":{"title":"Use Conventional Cell","description":"Whether to use conventional cell","type":"boolean","default":true},"use_orthogonal_z":{"title":"Use Orthogonal Z","description":"Whether to make z-axis orthogonal","type":"boolean","default":false},"make_primitive":{"title":"Make Primitive","description":"Whether to make the slab primitive","type":"boolean","default":false}}},"substrate_configuration":{"$schema":"http://json-schema.org/draft-07/schema#","title":"SlabConfiguration Schema","description":"Configuration for creating a slab from a bulk material","type":"object","required":["bulk"],"properties":{"bulk":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"miller_indices":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}],"default":[0,0,1]},"thickness":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Thickness Schema","description":"Number of atomic layers in a structural component","type":"integer","minimum":1,"default":1},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"xy_supercell_matrix":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","items":{"type":"array","items":{"type":"integer"},"minItems":2,"maxItems":2},"minItems":2,"maxItems":2,"default":[[1,0],[0,1]]},"use_conventional_cell":{"title":"Use Conventional Cell","description":"Whether to use conventional cell","type":"boolean","default":true},"use_orthogonal_z":{"title":"Use Orthogonal Z","description":"Whether to make z-axis orthogonal","type":"boolean","default":false},"make_primitive":{"title":"Make Primitive","description":"Whether to make the slab primitive","type":"boolean","default":false}}},"film_termination":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Termination Schema","description":"Defines a specific termination of a slab","type":"object","required":["chemical_elements","space_group_symmetry_label"],"properties":{"chemical_elements":{"title":"Chemical Elements","description":"Chemical elements at the termination","type":"string"},"space_group_symmetry_label":{"title":"Space Group Symmetry Label","description":"Space group symmetry designation for the termination","type":"string"}}},"substrate_termination":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Termination Schema","description":"Defines a specific termination of a slab","type":"object","required":["chemical_elements","space_group_symmetry_label"],"properties":{"chemical_elements":{"title":"Chemical Elements","description":"Chemical elements at the termination","type":"string"},"space_group_symmetry_label":{"title":"Space Group Symmetry Label","description":"Space group symmetry designation for the termination","type":"string"}}},"distance_z":{"description":"The distance between the film and substrate in Angstroms","type":"number","minimum":0,"default":3},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5}}},{"$id":"materials-category/multi-material/interfaces/nanoribbon/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"NanoRibbon Twisted Interface Configuration Schema","description":"Configuration for creating a twisted interface between two nanoribbons","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Twisted Interface Configuration Schema","description":"Configuration for creating a twisted interface between two layers","type":"object","required":["film"],"properties":{"film":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"substrate":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"twist_angle":{"description":"Twist angle in degrees","type":"number","default":0},"distance_z":{"description":"Vertical distance between layers in Angstroms","type":"number","minimum":0,"default":3},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5}}}],"properties":{"ribbon_width":{"description":"Width of the nanoribbon in unit cells","type":"integer","minimum":1,"default":1},"ribbon_length":{"description":"Length of the nanoribbon in unit cells","type":"integer","minimum":1,"default":1},"vacuum_x":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"vacuum_y":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5}}},{"$id":"materials-category/multi-material/interfaces/twisted/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Twisted Interface Configuration Schema","description":"Configuration for creating a twisted interface between two layers","type":"object","required":["film"],"properties":{"film":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"substrate":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"twist_angle":{"description":"Twist angle in degrees","type":"number","default":0},"distance_z":{"description":"Vertical distance between layers in Angstroms","type":"number","minimum":0,"default":3},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5}}},{"$id":"materials-category/defects/two-dimensional/passivation-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Passivation Configuration Schema","description":"Configuration for passivating a slab surface","type":"object","required":["slab"],"properties":{"slab":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"passivant":{"description":"The passivating element","type":"string","default":"H"},"bond_length":{"description":"The bond length between surface atoms and passivants","type":"number","minimum":0,"default":1},"surface":{"$comment":"The surface types used by passivation and surface analysis","enum":["top","bottom","both"]}}},{"$id":"materials-category/perturbation/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Perturbation Configuration Schema","description":"Configuration for applying geometric perturbation to a material","definitions":{"perturbationFunctionHolder":{"title":"Perturbation Function Holder","description":"Holds a mathematical function for geometric perturbation","type":"object","required":["type","function","variables"],"properties":{"type":{"description":"The type of function holder","type":"string","const":"PerturbationFunctionHolder"},"function":{"description":"String representation of the mathematical function","type":"string"},"variables":{"description":"List of variable names used in the function","type":"array","items":{"type":"string"},"default":["x","y","z"]}}},"sineWavePerturbationFunctionHolder":{"title":"Sine Wave Perturbation Function Holder","description":"Holds a sine wave function for geometric perturbation","type":"object","allOf":[{"title":"Perturbation Function Holder","description":"Holds a mathematical function for geometric perturbation","type":"object","required":["type","function","variables"],"properties":{"type":{"description":"The type of function holder","type":"string","const":"PerturbationFunctionHolder"},"function":{"description":"String representation of the mathematical function","type":"string"},"variables":{"description":"List of variable names used in the function","type":"array","items":{"type":"string"},"default":["x","y","z"]}}}],"properties":{"type":{"description":"The type of function holder","type":"string","const":"SineWavePerturbationFunctionHolder"},"amplitude":{"description":"Amplitude of the sine wave","type":"number","default":0.05},"wavelength":{"description":"Wavelength of the sine wave","type":"number","default":1},"phase":{"description":"Phase of the sine wave","type":"number","default":0},"axis":{"description":"The axis along which the sine wave is applied","type":"string","enum":["x","y","z"],"default":"x"}}}},"type":"object","required":["material","perturbation_function"],"properties":{"material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"perturbation_function":{"description":"The perturbation function to apply","oneOf":[{"title":"Perturbation Function Holder","description":"Holds a mathematical function for geometric perturbation","type":"object","required":["type","function","variables"],"properties":{"type":{"description":"The type of function holder","type":"string","const":"PerturbationFunctionHolder"},"function":{"description":"String representation of the mathematical function","type":"string"},"variables":{"description":"List of variable names used in the function","type":"array","items":{"type":"string"},"default":["x","y","z"]}}},{"title":"Sine Wave Perturbation Function Holder","description":"Holds a sine wave function for geometric perturbation","type":"object","allOf":[{"title":"Perturbation Function Holder","description":"Holds a mathematical function for geometric perturbation","type":"object","required":["type","function","variables"],"properties":{"type":{"description":"The type of function holder","type":"string","const":"PerturbationFunctionHolder"},"function":{"description":"String representation of the mathematical function","type":"string"},"variables":{"description":"List of variable names used in the function","type":"array","items":{"type":"string"},"default":["x","y","z"]}}}],"properties":{"type":{"description":"The type of function holder","type":"string","const":"SineWavePerturbationFunctionHolder"},"amplitude":{"description":"Amplitude of the sine wave","type":"number","default":0.05},"wavelength":{"description":"Wavelength of the sine wave","type":"number","default":1},"phase":{"description":"Phase of the sine wave","type":"number","default":0},"axis":{"description":"The axis along which the sine wave is applied","type":"string","enum":["x","y","z"],"default":"x"}}}]},"use_cartesian_coordinates":{"description":"Whether to use cartesian coordinates for perturbation","type":"boolean","default":true}}},{"$id":"materials-category/single-material/two-dimensional/slab/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"SlabConfiguration Schema","description":"Configuration for creating a slab from a bulk material","type":"object","required":["bulk"],"properties":{"bulk":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"miller_indices":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}],"default":[0,0,1]},"thickness":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Thickness Schema","description":"Number of atomic layers in a structural component","type":"integer","minimum":1,"default":1},"vacuum":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Vacuum Schema","description":"Vacuum thickness in Angstroms","type":"number","minimum":0,"default":5},"xy_supercell_matrix":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Supercell Matrix 2D Schema","description":"Supercell matrix for xy plane transformations","type":"array","items":{"type":"array","items":{"type":"integer"},"minItems":2,"maxItems":2},"minItems":2,"maxItems":2,"default":[[1,0],[0,1]]},"use_conventional_cell":{"title":"Use Conventional Cell","description":"Whether to use conventional cell","type":"boolean","default":true},"use_orthogonal_z":{"title":"Use Orthogonal Z","description":"Whether to make z-axis orthogonal","type":"boolean","default":false},"make_primitive":{"title":"Make Primitive","description":"Whether to make the slab primitive","type":"boolean","default":false}}},{"$id":"materials-category/single-material/zero-dimensional/nanoparticle/ase-based/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"ASE-Based Nanoparticle Configuration Schema","description":"Configuration for nanoparticles created using ASE constructors","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Nanoparticle Configuration Schema","description":"Base configuration for all nanoparticle types","type":"object","required":["material"],"properties":{"material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"vacuum_padding":{"description":"Vacuum padding around the nanoparticle in Angstroms","type":"number","minimum":0,"default":10}}}],"required":["shape"],"properties":{"shape":{"description":"Enum for supported nanoparticle shapes","type":"string","enum":["icosahedron","octahedron","decahedron","simple_cubic","face_centered_cubic","body_centered_cubic","hexagonal_closed_packed","wulff_construction"]},"parameters":{"description":"Shape-specific parameters to pass to the ASE constructor","type":"object","additionalProperties":true}}},{"$id":"materials-category/single-material/zero-dimensional/nanoparticle/base-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Base Nanoparticle Configuration Schema","description":"Base configuration for all nanoparticle types","type":"object","required":["material"],"properties":{"material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"vacuum_padding":{"description":"Vacuum padding around the nanoparticle in Angstroms","type":"number","minimum":0,"default":10}}},{"$id":"materials-category/single-material/zero-dimensional/nanoparticle/slab-based/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Slab-Based Nanoparticle Configuration Schema","description":"Configuration for nanoparticles created by filtering slabs","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Nanoparticle Configuration Schema","description":"Base configuration for all nanoparticle types","type":"object","required":["material"],"properties":{"material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"vacuum_padding":{"description":"Vacuum padding around the nanoparticle in Angstroms","type":"number","minimum":0,"default":10}}}],"properties":{"supercell_size":{"description":"Size of the supercell in the xy-plane","type":"integer","minimum":1,"default":1},"orientation_z":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}],"default":[0,0,1]}}},{"$id":"materials-category/single-material/zero-dimensional/nanoparticle/sphere-based/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"Sphere Slab-Based Nanoparticle Configuration Schema","description":"Configuration for spherical nanoparticles created from slabs","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Slab-Based Nanoparticle Configuration Schema","description":"Configuration for nanoparticles created by filtering slabs","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base Nanoparticle Configuration Schema","description":"Base configuration for all nanoparticle types","type":"object","required":["material"],"properties":{"material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"vacuum_padding":{"description":"Vacuum padding around the nanoparticle in Angstroms","type":"number","minimum":0,"default":10}}}],"properties":{"supercell_size":{"description":"Size of the supercell in the xy-plane","type":"integer","minimum":1,"default":1},"orientation_z":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Miller Indices Schema","description":"Miller indices for crystallographic plane designation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}],"default":[0,0,1]}}}],"properties":{"radius":{"description":"Radius of the spherical nanoparticle in Angstroms","type":"number","minimum":0,"default":5}}},{"$id":"materials-category/single-material/zero-dimensional/nanoribbon/configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"NanoRibbon Configuration Schema","description":"Configuration for building a nanoribbon from a material","type":"object","required":["material","width","length"],"properties":{"material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"formula":{"description":"reduced chemical formula","type":"string"},"unitCellFormula":{"description":"chemical formula based on the number of atoms of each element in the supercell","type":"string"},"basis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},"lattice":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},"derivedProperties":{"$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},"external":{"$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},"src":{"$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},"scaledHash":{"description":"Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).","type":"string"},"icsdId":{"description":"Corresponding ICSD id of the material","type":"integer"},"isNonPeriodic":{"description":"Whether to work in the finite molecular picture (usually with atomic orbital basis)","type":"boolean"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"material consistency check schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}],"properties":{"name":{"type":"string","enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."}}}}},"required":["basis","lattice"]},"width":{"description":"The width of the nanoribbon in number of unit cells","type":"integer","minimum":1},"length":{"description":"The length of the nanoribbon in number of unit cells","type":"integer","minimum":1},"vacuum_width":{"description":"The width of the vacuum region in number of unit cells","type":"integer","minimum":0,"default":3},"vacuum_length":{"description":"The length of the vacuum region in number of unit cells","type":"integer","minimum":0,"default":0},"edge_type":{"description":"Enum for nanoribbon edge types","type":"string","enum":["zigzag","armchair"],"default":"zigzag"}}},{"$id":"method/categorized-method","$schema":"http://json-schema.org/draft-07/schema#","title":"categorized method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"units":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}}},"required":["units"]},{"$id":"method/method-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"MethodParameters","allOf":[{"oneOf":[{"type":"object","properties":{"basisSlug":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]}}},{"type":"object","properties":{"basisSlug":{"enum":["3-21G","6-31G","6-311G"]}}},{"type":"object","properties":{"basisSlug":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}}}]}]},{"$id":"method/unit-method","$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}},{"$id":"method","$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]},{"$id":"methods-category/mathematical/diff/enum-options","finiteDifference":{"enum":["fd"]}},{"$id":"methods-category/mathematical/diff/fd","$schema":"http://json-schema.org/draft-07/schema#","title":"Finite difference method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Numerical differentiation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["diff"]}}}],"properties":{"tier2":{"enum":["fd"]}}},{"$id":"methods-category/mathematical/diff","$schema":"http://json-schema.org/draft-07/schema#","title":"Numerical differentiation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["diff"]}}},{"$id":"methods-category/mathematical/discr/enum-options","meshing":{"enum":["mesh"]}},{"$id":"methods-category/mathematical/discr/mesh/enum-options","hybridMesh":{"enum":["hybrid"]},"unstructuredMesh":{"enum":["nstruct"]},"structuredMesh":{"enum":["struct"]}},{"$id":"methods-category/mathematical/discr/mesh/hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid meshing category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meshing method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Discretization category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["discr"]}}}],"properties":{"tier2":{"enum":["mesh"]}}}],"properties":{"tier3":{"enum":["hybrid"]}}},{"$id":"methods-category/mathematical/discr/mesh/nstruct","$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category nstruct schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meshing method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Discretization category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["discr"]}}}],"properties":{"tier2":{"enum":["mesh"]}}}],"properties":{"tier3":{"enum":["nstruct"]}}},{"$id":"methods-category/mathematical/discr/mesh/struct/cartesian","$schema":"http://json-schema.org/draft-07/schema#","title":"Cartesian grid schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Structured meshing category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meshing method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Discretization category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["discr"]}}}],"properties":{"tier2":{"enum":["mesh"]}}}],"properties":{"tier3":{"enum":["struct"]}}}],"properties":{"type":{"enum":["cartesian"]}}},{"$id":"methods-category/mathematical/discr/mesh/struct/enum-options","cartesian":{"enum":["cartesian"]}},{"$id":"methods-category/mathematical/discr/mesh/struct","$schema":"http://json-schema.org/draft-07/schema#","title":"Structured meshing category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meshing method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Discretization category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["discr"]}}}],"properties":{"tier2":{"enum":["mesh"]}}}],"properties":{"tier3":{"enum":["struct"]}}},{"$id":"methods-category/mathematical/discr/mesh","$schema":"http://json-schema.org/draft-07/schema#","title":"Meshing method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Discretization category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["discr"]}}}],"properties":{"tier2":{"enum":["mesh"]}}},{"$id":"methods-category/mathematical/discr","$schema":"http://json-schema.org/draft-07/schema#","title":"Discretization category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["discr"]}}},{"$id":"methods-category/mathematical/enum-options","differentiation":{"enum":["diff"]},"discretization":{"enum":["discr"]},"functionApproximation":{"enum":["fapprx"]},"integration":{"enum":["intgr"]},"linearAlgebra":{"enum":["linalg"]},"optimization":{"enum":["opt"]},"regressionTypes":{"enum":["linear","kernel_ridge"]},"regressionSubtypes":{"enum":["least_squares","ridge"]}},{"$id":"methods-category/mathematical/fapprx/basisexp","$schema":"http://json-schema.org/draft-07/schema#","title":"Basis expansion category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category fapprx schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["fapprx"]}}}],"properties":{"tier2":{"enum":["basisExp"]}}},{"$id":"methods-category/mathematical/fapprx/enum-options","basisExpansion":{"enum":["basisExp"]},"interpolation":{"enum":["ipol"]}},{"$id":"methods-category/mathematical/fapprx/ipol/enum-options","linear":{"enum":["lin"]},"polynomial":{"enum":["poly"]},"spline":{"enum":["spline"]}},{"$id":"methods-category/mathematical/fapprx/ipol/lin","$schema":"http://json-schema.org/draft-07/schema#","title":"Linear interpolation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Interpolation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category fapprx schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["fapprx"]}}}],"properties":{"tier2":{"enum":["ipol"]}}}],"properties":{"tier3":{"enum":["lin"]}}},{"$id":"methods-category/mathematical/fapprx/ipol/poly","$schema":"http://json-schema.org/draft-07/schema#","title":"Polynomial interpolation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Interpolation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category fapprx schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["fapprx"]}}}],"properties":{"tier2":{"enum":["ipol"]}}}],"properties":{"tier3":{"enum":["poly"]}}},{"$id":"methods-category/mathematical/fapprx/ipol/spline","$schema":"http://json-schema.org/draft-07/schema#","title":"Spline interpolation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Interpolation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category fapprx schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["fapprx"]}}}],"properties":{"tier2":{"enum":["ipol"]}}}],"properties":{"tier3":{"enum":["spline"]}}},{"$id":"methods-category/mathematical/fapprx/ipol","$schema":"http://json-schema.org/draft-07/schema#","title":"Interpolation category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category fapprx schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["fapprx"]}}}],"properties":{"tier2":{"enum":["ipol"]}}},{"$id":"methods-category/mathematical/fapprx","$schema":"http://json-schema.org/draft-07/schema#","title":"Unstructured meshing category fapprx schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["fapprx"]}}},{"$id":"methods-category/mathematical/intgr/analytic/enum-options","volume":{"enum":["volume"]},"volumeSubtypes":{"enum":["sphere","cube","rect-prism","tri-prism","cylinder","cone","tetrahedron","sq-pyr"]}},{"$id":"methods-category/mathematical/intgr/analytic/volume","$schema":"http://json-schema.org/draft-07/schema#","title":"Analytic volume integral category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Analytic integral category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["analytic"]}}}],"properties":{"type":{"enum":["volume"]},"subtype":{"enum":["sphere","cube","rect-prism","tri-prism","cylinder","cone","tetrahedron","sq-pyr"]}}},{"$id":"methods-category/mathematical/intgr/analytic","$schema":"http://json-schema.org/draft-07/schema#","title":"Analytic integral category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["analytic"]}}},{"$id":"methods-category/mathematical/intgr/diffeq/enum-options","firstOrder":{"enum":["order1"]},"secondOrder":{"enum":["order2"]}},{"$id":"methods-category/mathematical/intgr/diffeq/order1","$schema":"http://json-schema.org/draft-07/schema#","description":"Categories for the numerical integration of differential equations","type":"object","title":"Order1 schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical integration of differential equations schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["diffeq"]}}}],"properties":{"tier3":{"enum":["order1"]}}},{"$id":"methods-category/mathematical/intgr/diffeq/order2","$schema":"http://json-schema.org/draft-07/schema#","description":"Categories for the numerical integration of differential equations","type":"object","title":"Order2 schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical integration of differential equations schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["diffeq"]}}}],"properties":{"tier3":{"enum":["order2"]}}},{"$id":"methods-category/mathematical/intgr/diffeq","$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical integration of differential equations schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["diffeq"]}}},{"$id":"methods-category/mathematical/intgr/enum-options","analytic":{"enum":["analytic"]},"differentialEquation":{"enum":["diffeq"]},"numericalQuadrature":{"enum":["numquad"]},"transformation":{"enum":["transf"]}},{"$id":"methods-category/mathematical/intgr/numquad/enum-options","gaussQuadrature":{"enum":["gauss"]},"newtonCotes":{"enum":["newcot"]}},{"$id":"methods-category/mathematical/intgr/numquad/gauss","$schema":"http://json-schema.org/draft-07/schema#","title":"Gaussian quadrature rules schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical quadrature schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["numquad"]}}}],"properties":{"tier3":{"enum":["gauss"]}}},{"$id":"methods-category/mathematical/intgr/numquad/newcot","$schema":"http://json-schema.org/draft-07/schema#","title":"Newton-Cotes quadrature rules schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical quadrature schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["numquad"]}}}],"properties":{"tier3":{"enum":["newcot"]}}},{"$id":"methods-category/mathematical/intgr/numquad","$schema":"http://json-schema.org/draft-07/schema#","title":"Methods for the numerical quadrature schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["numquad"]}}},{"$id":"methods-category/mathematical/intgr/transf/enum-options","fourierTransformation":{"enum":["fourier"]}},{"$id":"methods-category/mathematical/intgr/transf/fourier","$schema":"http://json-schema.org/draft-07/schema#","description":"Fourier transform methods","title":"Fourier transform methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","description":"Integral transform methods","title":"Integral transform methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["transf"]}}}],"properties":{"type":{"enum":["fourier"]}}},{"$id":"methods-category/mathematical/intgr/transf","$schema":"http://json-schema.org/draft-07/schema#","description":"Integral transform methods","title":"Integral transform methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}}],"properties":{"tier2":{"enum":["transf"]}}},{"$id":"methods-category/mathematical/intgr","$schema":"http://json-schema.org/draft-07/schema#","title":"Integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["intgr"]}}},{"$id":"methods-category/mathematical/linalg/dcomp","$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix decomposition methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["linalg"]}}}],"properties":{"tier2":{"enum":["dcomp"]}}},{"$id":"methods-category/mathematical/linalg/diag/davidson","$schema":"http://json-schema.org/draft-07/schema#","title":"Davidson diagonalization method schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix diagonalization methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["linalg"]}}}],"properties":{"tier2":{"enum":["diag"]}}}],"properties":{"type":{"enum":["davidson"]}}},{"$id":"methods-category/mathematical/linalg/diag/enum-options","davidson":{"enum":["davidson"]}},{"$id":"methods-category/mathematical/linalg/diag","$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix diagonalization methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["linalg"]}}}],"properties":{"tier2":{"enum":["diag"]}}},{"$id":"methods-category/mathematical/linalg/enum-options","decomposition":{"enum":["dcomp"]},"diagonalization":{"enum":["diag"]},"linearTransformation":{"enum":["lintra"]},"matrixFunction":{"enum":["matf"]}},{"$id":"methods-category/mathematical/linalg/lintra","$schema":"http://json-schema.org/draft-07/schema#","title":"Linear transformation methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["linalg"]}}}],"properties":{"tier2":{"enum":["lintra"]}}},{"$id":"methods-category/mathematical/linalg/matf","$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix function methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["linalg"]}}}],"properties":{"tier2":{"enum":["matf"]}}},{"$id":"methods-category/mathematical/linalg","$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["linalg"]}}},{"$id":"methods-category/mathematical/opt/diff/bracket","$schema":"http://json-schema.org/draft-07/schema#","title":"Bracket algorithms for the optimization of differentiable functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}}],"properties":{"tier3":{"enum":["bracket"]}}},{"$id":"methods-category/mathematical/opt/diff/enum-options","bracketing":{"enum":["bracket"]},"localDescent":{"enum":["local"]},"firstOrder":{"enum":["order1"]},"secondOrder":{"enum":["order2"]},"nOrder":{"enum":["ordern"]}},{"$id":"methods-category/mathematical/opt/diff/local","$schema":"http://json-schema.org/draft-07/schema#","title":"Local descent methods for the optimization of differentiable functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}}],"properties":{"tier3":{"enum":["local"]}}},{"$id":"methods-category/mathematical/opt/diff/order1","$schema":"http://json-schema.org/draft-07/schema#","title":"First order algorithms for the optimization of differentiable functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}}],"properties":{"tier3":{"enum":["order1"]}}},{"$id":"methods-category/mathematical/opt/diff/order2","$schema":"http://json-schema.org/draft-07/schema#","title":"Second order algorithms for the optimization of differentiable functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}}],"properties":{"tier3":{"enum":["order2"]}}},{"$id":"methods-category/mathematical/opt/diff/ordern/cg","$schema":"http://json-schema.org/draft-07/schema#","title":"Conjugate gradient method schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mixed order and higher order algorithms for the optimization of differentiable functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}}],"properties":{"tier3":{"enum":["ordern"]}}}],"properties":{"type":{"enum":["cg"]}}},{"$id":"methods-category/mathematical/opt/diff/ordern/enum-options","conjugateGradient":{"enum":["cg"]}},{"$id":"methods-category/mathematical/opt/diff/ordern","$schema":"http://json-schema.org/draft-07/schema#","title":"Mixed order and higher order algorithms for the optimization of differentiable functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}}],"properties":{"tier3":{"enum":["ordern"]}}},{"$id":"methods-category/mathematical/opt/diff","$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}},{"$id":"methods-category/mathematical/opt/enum-options","differentiable":{"enum":["diff"]},"nonDifferentiable":{"enum":["ndiff"]},"rootFinding":{"enum":["root"]}},{"$id":"methods-category/mathematical/opt/ndiff/direct","$schema":"http://json-schema.org/draft-07/schema#","title":"Direct algorithms for the optimization of non-differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for non-differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["ndiff"]}}}],"properties":{"tier3":{"enum":["direct"]}}},{"$id":"methods-category/mathematical/opt/ndiff/enum-options","direct":{"enum":["direct"]},"population":{"enum":["pop"]},"stochastic":{"enum":["stoch"]}},{"$id":"methods-category/mathematical/opt/ndiff/pop","$schema":"http://json-schema.org/draft-07/schema#","title":"Population algorithms for the optmization of non-differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for non-differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["ndiff"]}}}],"properties":{"tier3":{"enum":["pop"]}}},{"$id":"methods-category/mathematical/opt/ndiff/stoch","$schema":"http://json-schema.org/draft-07/schema#","title":"Stochastic algorithms for the optmization of non-differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for non-differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["ndiff"]}}}],"properties":{"tier3":{"enum":["stoch"]}}},{"$id":"methods-category/mathematical/opt/ndiff","$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for non-differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["ndiff"]}}},{"$id":"methods-category/mathematical/opt/root/bracket","$schema":"http://json-schema.org/draft-07/schema#","title":"Bracketing method for finding roots category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Root finding category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["root"]}}}],"properties":{"tier3":{"enum":["bracket"]}}},{"$id":"methods-category/mathematical/opt/root/enum-options","iterative":{"enum":["iterative"]},"bracketing":{"enum":["bracket"]}},{"$id":"methods-category/mathematical/opt/root/iter","$schema":"http://json-schema.org/draft-07/schema#","title":"Iterative method for root finding category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Root finding category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["root"]}}}],"properties":{"tier3":{"enum":["iterative"]}}},{"$id":"methods-category/mathematical/opt/root","$schema":"http://json-schema.org/draft-07/schema#","title":"Root finding category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["root"]}}},{"$id":"methods-category/mathematical/opt","$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}},{"$id":"methods-category/mathematical/regression","$schema":"http://json-schema.org/draft-07/schema#","title":"linear methods category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"type":{"enum":["linear","kernel_ridge"]},"subtype":{"enum":["least_squares","ridge"]}}},{"$id":"methods-category/physical/enum-options","quantumMechanical":{"enum":["qm"]}},{"$id":"methods-category/physical/qm/enum-options","wavefunction":{"enum":["wf"]}},{"$id":"methods-category/physical/qm/wf/ao/dunning","$schema":"http://json-schema.org/draft-07/schema#","title":"Dunning correlation-consistent basis set category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["ao"]},"subtype":{"enum":["pople","dunning","other"]}}}],"properties":{"subtype":{"enum":["dunning"]}}},{"$id":"methods-category/physical/qm/wf/ao/other","$schema":"http://json-schema.org/draft-07/schema#","title":"Other (neither Pople nor Dunning) basis set category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["ao"]},"subtype":{"enum":["pople","dunning","other"]}}}],"properties":{"subtype":{"enum":["other"]}}},{"$id":"methods-category/physical/qm/wf/ao/pople","$schema":"http://json-schema.org/draft-07/schema#","title":"Pople basis set category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["ao"]},"subtype":{"enum":["pople","dunning","other"]}}}],"properties":{"subtype":{"enum":["pople"]}}},{"$id":"methods-category/physical/qm/wf/ao","$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["ao"]},"subtype":{"enum":["pople","dunning","other"]}}},{"$id":"methods-category/physical/qm/wf/enum-options","planewave":{"enum":["pw"]},"atomicOrbital":{"enum":["ao"]},"wavelet":{"enum":["wvl"]},"smearing":{"enum":["smearing"]},"tetrahedron":{"enum":["tetrahedron"]},"pseudization":{"enum":["psp"]},"pseudoSubtypes":{"enum":["us","nc","nc-fr","paw","coulomb"]},"smearingSubtypes":{"enum":["gaussian","marzari-vanderbilt","methfessel-paxton","fermi-dirac"]},"tetrahedronSubtypes":{"enum":["linear","optimized","bloechl"]},"aoTypes":{"enum":["pople","dunning","other"]}},{"$id":"methods-category/physical/qm/wf/psp","$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["psp"]},"subtype":{"enum":["us","nc","nc-fr","paw","coulomb"]}}},{"$id":"methods-category/physical/qm/wf/pw","$schema":"http://json-schema.org/draft-07/schema#","title":"Plane wave catgeory schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["pw"]}}},{"$id":"methods-category/physical/qm/wf/smearing","$schema":"http://json-schema.org/draft-07/schema#","title":"Smearing methods category schema","description":"Approximating Heaviside step function with smooth function","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["smearing"]},"subtype":{"enum":["gaussian","marzari-vanderbilt","methfessel-paxton","fermi-dirac"]}}},{"$id":"methods-category/physical/qm/wf/tetrahedron","$schema":"http://json-schema.org/draft-07/schema#","title":"Tetrahedron method for Brillouin zone integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["tetrahedron"]},"subtype":{"enum":["linear","optimized","bloechl"]}}},{"$id":"methods-category/physical/qm/wf","$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}},{"$id":"methods-category/physical/qm","$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}},{"$id":"methods-directory/legacy/localorbital","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method localorbital","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}],"properties":{"type":{"enum":["localorbital"]},"subtype":{"enum":["pople"]}}},{"$id":"methods-directory/legacy/pseudopotential","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method pseudopotential","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}],"properties":{"type":{"enum":["pseudopotential"]},"subtype":{"enum":["paw","nc","us","any"]}}},{"$id":"methods-directory/legacy/regression","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method regression","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}],"properties":{"type":{"enum":["linear","kernel_ridge"]},"subtype":{"enum":["least_squares","ridge"]},"precision":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision","type":"object","properties":{"perProperty":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}},"required":["trainingError"]}}}},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression data","type":"object","properties":{"perProperty":{"type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["intercept","perFeature"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["xFit","dualCoefficients","perFeature"]}]}},"dataSet":{"$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}},"required":["exabyteIds"]}}}},"required":["precision","data"]},{"$id":"methods-directory/legacy/unknown","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy method unknown","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}],"properties":{"type":{"enum":["unknown"]},"subtype":{"enum":["unknown"]}}},{"$id":"methods-directory/mathematical/cg","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit method conjugate gradient","description":"conjugate gradient method schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Conjugate gradient method schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mixed order and higher order algorithms for the optimization of differentiable functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Optimization methods for differentiable functions category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Mathematical opt schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["opt"]}}}],"properties":{"tier2":{"enum":["diff"]}}}],"properties":{"tier3":{"enum":["ordern"]}}}],"properties":{"type":{"enum":["cg"]}}}},"required":["categories"]},{"$id":"methods-directory/mathematical/davidson","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit method davidson schema","description":"Davidson diagonalization method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Davidson diagonalization method schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Matrix diagonalization methods schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Linear Algebra category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["linalg"]}}}],"properties":{"tier2":{"enum":["diag"]}}}],"properties":{"type":{"enum":["davidson"]}}}},"required":["categories"]},{"$id":"methods-directory/mathematical/regression/data","$schema":"http://json-schema.org/draft-07/schema#","title":"regression data","type":"object","properties":{"perProperty":{"type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["intercept","perFeature"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["xFit","dualCoefficients","perFeature"]}]}},"dataSet":{"$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}},"required":["exabyteIds"]}}},{"$id":"methods-directory/mathematical/regression/dataset","$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}},"required":["exabyteIds"]},{"$id":"methods-directory/mathematical/regression/kernel-ridge/data-per-property","$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["xFit","dualCoefficients","perFeature"]},{"$id":"methods-directory/mathematical/regression/linear/data-per-property","$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["intercept","perFeature"]},{"$id":"methods-directory/mathematical/regression/per-feature-item","$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]},{"$id":"methods-directory/mathematical/regression/precision","$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision","type":"object","properties":{"perProperty":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}},"required":["trainingError"]}}}},{"$id":"methods-directory/mathematical/regression/precision-per-property","$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}},"required":["trainingError"]},{"$id":"methods-directory/mathematical/regression","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method regression","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear methods category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"type":{"enum":["linear","kernel_ridge"]},"subtype":{"enum":["least_squares","ridge"]}}},"precision":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision","type":"object","properties":{"perProperty":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression precision per property schema","type":"object","properties":{"name":{"description":"property name in 'flattened' format","type":"string"},"trainingError":{"description":"training error of the estimator","type":"number"},"score":{"description":"prediction score of the estimator. Eg: r2_score","type":"number"}},"required":["trainingError"]}}}},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression data","type":"object","properties":{"perProperty":{"type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"linear regression parameters schema","type":"object","properties":{"intercept":{"description":"intercept (shift) from the linear or non-linear fit of data points","type":"number"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["intercept","perFeature"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"kernel-ridge regression parameters schema","type":"object","properties":{"xFit":{"description":"training data","type":"array"},"dualCoefficients":{"description":"dual coefficients","type":"array"},"perFeature":{"type":"array","description":"per-feature (property used for training the ML method/model) parameters","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"per-feature (property used for training the ML method/model) parameters schema","type":"object","properties":{"coefficient":{"description":"coefficient in linear regression","type":"number"},"name":{"description":"feature name","type":"string"},"importance":{"description":"pvalue: https://en.wikipedia.org/wiki/P-value","type":"number"}},"required":["name"]}}},"required":["xFit","dualCoefficients","perFeature"]}]}},"dataSet":{"$schema":"http://json-schema.org/draft-07/schema#","description":"dataset for ml","type":"object","properties":{"exabyteIds":{"description":"array of exabyteIds for materials in dataset","type":"array","items":{"type":"string"}},"extra":{"description":"holder for any extra information, eg. coming from user-uploaded CSV file"}},"required":["exabyteIds"]}}}},"required":["categories","precision","data"]},{"$id":"methods-directory/physical/ao/dunning","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method ao dunning","description":"Dunning correlation-consistent basis set unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dunning correlation-consistent basis set category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["ao"]},"subtype":{"enum":["pople","dunning","other"]}}}],"properties":{"subtype":{"enum":["dunning"]}}},"parameters":{"allOf":[{"type":"object","properties":{"basisSlug":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]}}}]}},"required":["categories"],"definitions":{"ao-basis-dunning":{"type":"object","properties":{"basisSlug":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]}}}}},{"$id":"methods-directory/physical/ao/enum-options","popleAoBasis":{"enum":["3-21G","6-31G","6-311G"]},"dunningAoBasis":{"enum":["cc-pvdz","cc-pvtz","cc-pvqz"]},"otherAoBasis":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}},{"$id":"methods-directory/physical/ao/other","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method ao other","description":"Other (neither Pople nor Dunning) basis set unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Other (neither Pople nor Dunning) basis set category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["ao"]},"subtype":{"enum":["pople","dunning","other"]}}}],"properties":{"subtype":{"enum":["other"]}}},"parameters":{"allOf":[{"type":"object","properties":{"basisSlug":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}}}]}},"required":["categories"],"definitions":{"ao-basis-other":{"type":"object","properties":{"basisSlug":{"enum":["sto-3g","sto-4g","sto-6g","def2-svp","def2-tzvp","def2-qzvp","cbs-qb3"]}}}}},{"$id":"methods-directory/physical/ao/pople","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method ao pople","description":"Pople basis set unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Pople basis set category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Approximating the electronic wave function with a atomic orbital basis schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["ao"]},"subtype":{"enum":["pople","dunning","other"]}}}],"properties":{"subtype":{"enum":["pople"]}}},"parameters":{"allOf":[{"type":"object","properties":{"basisSlug":{"enum":["3-21G","6-31G","6-311G"]}}}]}},"required":["categories"],"definitions":{"ao-basis-pople":{"type":"object","properties":{"basisSlug":{"enum":["3-21G","6-31G","6-311G"]}}}}},{"$id":"methods-directory/physical/psp/file","$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential file","type":"object","properties":{"slug":{"enum":["pseudopotential"]},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"File data item","type":"object","properties":{"element":{"type":"string","description":"chemical element"},"hash":{"type":"string","description":"MD5 hash of the pseudopotential file"},"type":{"enum":["us","nc","nc-fr","paw","coulomb"]},"source":{"type":"string","description":"explains where this came from"},"version":{"type":"string","description":"explains the version of where this came from"},"exchangeCorrelation":{"type":"object","properties":{"approximation":{"description":"DFT approximation","type":"string"},"functional":{"description":"Exchange correlation functional","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},"valenceConfiguration":{"type":"array","description":"contains pseudo orbital information, including orbital names and occupations","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}}},"path":{"type":"string","description":"location of the pseudopotential file on filesystem"},"apps":{"type":"array","description":"The names of the simulation engines that can use this pseudopotential, e.g. espresso","items":{"type":"string"}},"filename":{"type":"string","description":"filename of pseudopotential file on filesystem"},"name":{"type":"string","description":"name of the data category","enum":["pseudopotential"]}},"required":["element","type","exchangeCorrelation","source","path","apps"]},"source":{"type":"object","description":"TODO: remove in the future","properties":{"info":{"type":"object"},"type":{"type":"string"}}}}},{"$id":"methods-directory/physical/psp/file-data-item","$schema":"http://json-schema.org/draft-07/schema#","title":"File data item","type":"object","properties":{"element":{"type":"string","description":"chemical element"},"hash":{"type":"string","description":"MD5 hash of the pseudopotential file"},"type":{"enum":["us","nc","nc-fr","paw","coulomb"]},"source":{"type":"string","description":"explains where this came from"},"version":{"type":"string","description":"explains the version of where this came from"},"exchangeCorrelation":{"type":"object","properties":{"approximation":{"description":"DFT approximation","type":"string"},"functional":{"description":"Exchange correlation functional","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},"valenceConfiguration":{"type":"array","description":"contains pseudo orbital information, including orbital names and occupations","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}}},"path":{"type":"string","description":"location of the pseudopotential file on filesystem"},"apps":{"type":"array","description":"The names of the simulation engines that can use this pseudopotential, e.g. espresso","items":{"type":"string"}},"filename":{"type":"string","description":"filename of pseudopotential file on filesystem"},"name":{"type":"string","description":"name of the data category","enum":["pseudopotential"]}},"required":["element","type","exchangeCorrelation","source","path","apps"]},{"$id":"methods-directory/physical/psp","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method pseudopotential","description":"Core-valence separation by means of pseudopotentials (effective potential)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["psp"]},"subtype":{"enum":["us","nc","nc-fr","paw","coulomb"]}}},"data":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Pseudopotential file","type":"object","properties":{"slug":{"enum":["pseudopotential"]},"data":{"$schema":"http://json-schema.org/draft-07/schema#","title":"File data item","type":"object","properties":{"element":{"type":"string","description":"chemical element"},"hash":{"type":"string","description":"MD5 hash of the pseudopotential file"},"type":{"enum":["us","nc","nc-fr","paw","coulomb"]},"source":{"type":"string","description":"explains where this came from"},"version":{"type":"string","description":"explains the version of where this came from"},"exchangeCorrelation":{"type":"object","properties":{"approximation":{"description":"DFT approximation","type":"string"},"functional":{"description":"Exchange correlation functional","type":"string"},"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},"valenceConfiguration":{"type":"array","description":"contains pseudo orbital information, including orbital names and occupations","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic orbital schema","type":"object","properties":{"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalIndex":{"type":"integer","minimum":1},"principalNumber":{"type":"integer","minimum":1,"maximum":7},"angularMomentum":{"type":"integer","minimum":0,"maximum":3},"occupation":{"type":"number","description":"Shell occupation","minimum":0,"maximum":14}}}},"path":{"type":"string","description":"location of the pseudopotential file on filesystem"},"apps":{"type":"array","description":"The names of the simulation engines that can use this pseudopotential, e.g. espresso","items":{"type":"string"}},"filename":{"type":"string","description":"filename of pseudopotential file on filesystem"},"name":{"type":"string","description":"name of the data category","enum":["pseudopotential"]}},"required":["element","type","exchangeCorrelation","source","path","apps"]},"source":{"type":"object","description":"TODO: remove in the future","properties":{"info":{"type":"object"},"type":{"type":"string"}}}}}}},"required":["categories"]},{"$id":"methods-directory/physical/pw","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method plane wave","description":"Approximating the electronic wave function with a plane wave basis","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Plane wave catgeory schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["pw"]}}}},"required":["categories"]},{"$id":"methods-directory/physical/smearing","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method smearing","description":"Approximating Heaviside step function with smooth function","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Smearing methods category schema","description":"Approximating Heaviside step function with smooth function","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["smearing"]},"subtype":{"enum":["gaussian","marzari-vanderbilt","methfessel-paxton","fermi-dirac"]}}}},"required":["categories"]},{"$id":"methods-directory/physical/tetrahedron","$schema":"http://json-schema.org/draft-07/schema#","title":"unit method tetrahedron","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Tetrahedron method for Brillouin zone integration category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Methods related to wave functions schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum-Mechanical method category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["qm"]}}}],"properties":{"tier2":{"enum":["wf"]}}}],"properties":{"type":{"enum":["tetrahedron"]},"subtype":{"enum":["linear","optimized","bloechl"]}}}},"required":["categories"]},{"$id":"model/categorized-model","$schema":"http://json-schema.org/draft-07/schema#","title":"categorized model","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"units":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"categorized unit method","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"description":"Instructive parameters defining the method","type":"object"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"}}}}},"required":["units"]}},"required":["method"]},{"$id":"model/mixins/dft/double-hybrid-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"Double hybrid functional mixin","type":"object","properties":{"functional":{"enum":["b2plyp"]}}},{"$id":"model/mixins/dft/enum-options","lda":{"enum":["pz"]},"gga":{"enum":["pbe","pbesol"]},"mgga":{"enum":["scan"]},"hybrid":{"enum":["hse06","b3lyp"]},"doubleHybrid":{"enum":["b2plyp"]}},{"$id":"model/mixins/dft/gga-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","properties":{"functional":{"enum":["pbe","pbesol"]}},"additionalProperties":true},{"$id":"model/mixins/dft/hybrid-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid functional mixin","type":"object","properties":{"functional":{"enum":["hse06","b3lyp"]}}},{"$id":"model/mixins/dft/lda-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","properties":{"functional":{"enum":["pz"]}},"additionalProperties":true},{"$id":"model/mixins/dft/mgga-functional","$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","properties":{"functional":{"enum":["scan"]}},"additionalProperties":true},{"$id":"model/mixins/dispersion-correction","$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$id":"model/mixins/enum-options","spinPolarization":{"enum":["collinear","non-collinear"]},"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]},"hubbardType":{"enum":["u"]}},{"$id":"model/mixins/hubbard","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}},{"$id":"model/mixins/spin-orbit-coupling","$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$id":"model/mixins/spin-polarization","$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$id":"model/model-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"ModelParameters","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","properties":{"functional":{"enum":["pz"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","properties":{"functional":{"enum":["pbe","pbesol"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","properties":{"functional":{"enum":["scan"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid functional mixin","type":"object","properties":{"functional":{"enum":["hse06","b3lyp"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Double hybrid functional mixin","type":"object","properties":{"functional":{"enum":["b2plyp"]}}}]}]},{"$id":"model/model-without-method","$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]},{"$id":"model","$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}},"additionalProperties":true,"required":["type","subtype","method"]},{"$id":"models-category/enum-options","physicsBased":{"enum":["pb"]},"statistical":{"enum":["st"]}},{"$id":"models-category/pb/enum-options","quantumMechanical":{"enum":["qm"]}},{"$id":"models-category/pb/qm/abin/enum-options","gwApproximation":{"enum":["gw"]},"gwSubtypes":{"enum":["g0w0","evgw0","evgw"]}},{"$id":"models-category/pb/qm/abin/gw","$schema":"http://json-schema.org/draft-07/schema#","title":"GW category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Ab initio category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["abin"]}}}],"properties":{"type":{"enum":["gw"]},"subtype":{"enum":["g0w0","evgw0","evgw"]}}},{"$id":"models-category/pb/qm/abin","$schema":"http://json-schema.org/draft-07/schema#","title":"Ab initio category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["abin"]}}},{"$id":"models-category/pb/qm/dft/enum-options","kohnSham":{"enum":["ksdft"]}},{"$id":"models-category/pb/qm/dft/ksdft/double-hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT double hybrid functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["double-hybrid"]}}},{"$id":"models-category/pb/qm/dft/ksdft/enum-options","localDensityApproximation":{"enum":["lda"]},"generalizedGradientApproximation":{"enum":["gga"]},"metaGGA":{"enum":["mgga"]},"hybrid":{"enum":["hybrid"]},"doubleHybrid":{"enum":["double-hybrid"]}},{"$id":"models-category/pb/qm/dft/ksdft/gga","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT GGA functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["gga"]}}},{"$id":"models-category/pb/qm/dft/ksdft/hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT hybrid functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["hybrid"]}}},{"$id":"models-category/pb/qm/dft/ksdft/lda","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT LDA functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["lda"]}}},{"$id":"models-category/pb/qm/dft/ksdft/mgga","$schema":"http://json-schema.org/draft-07/schema#","title":"DFT meta-GGA functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["mgga"]}}},{"$id":"models-category/pb/qm/dft/ksdft","$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}},{"$id":"models-category/pb/qm/dft","$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}},{"$id":"models-category/pb/qm/enum-options","abInitio":{"enum":["abin"]},"densityFunctional":{"enum":["dft"]},"semiEmpirical":{"enum":["semp"]}},{"$id":"models-category/pb/qm/semp","$schema":"http://json-schema.org/draft-07/schema#","title":"Semi-empirical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["semp"]}}},{"$id":"models-category/pb/qm","$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}},{"$id":"models-category/pb","$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}},{"$id":"models-category/st/det/enum-options","machineLearning":{"enum":["ml"]}},{"$id":"models-category/st/det/ml/enum-options","regression":{"enum":["re"]}},{"$id":"models-category/st/det/ml/re","$schema":"http://json-schema.org/draft-07/schema#","title":"regression model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"machine learning model category schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"deterministic model category schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"statistical model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["st"]}}}],"properties":{"tier2":{"enum":["det"]}}}],"properties":{"tier3":{"enum":["ml"]}}}],"properties":{"type":{"enum":["re"]}}},{"$id":"models-category/st/det/ml","$schema":"http://json-schema.org/draft-07/schema#","title":"machine learning model category schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"deterministic model category schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"statistical model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["st"]}}}],"properties":{"tier2":{"enum":["det"]}}}],"properties":{"tier3":{"enum":["ml"]}}},{"$id":"models-category/st/det","$schema":"http://json-schema.org/draft-07/schema#","title":"deterministic model category schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"statistical model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["st"]}}}],"properties":{"tier2":{"enum":["det"]}}},{"$id":"models-category/st/enum-options","deterministic":{"enum":["det"]}},{"$id":"models-category/st","$schema":"http://json-schema.org/draft-07/schema#","title":"statistical model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["st"]}}},{"$id":"models-directory/double-hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"model double hybrid functional","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT double hybrid functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["double-hybrid"]}}},"parameters":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Double hybrid functional mixin","type":"object","properties":{"functional":{"enum":["b2plyp"]}}},{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true}]}]}},"required":["categories","parameters"]},{"$id":"models-directory/gga","$schema":"http://json-schema.org/draft-07/schema#","title":"model generalized gradient approximation","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT GGA functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["gga"]}}},"parameters":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","properties":{"functional":{"enum":["pbe","pbesol"]}},"additionalProperties":true},{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}]}]}},"required":["categories","parameters"]},{"$id":"models-directory/gw","$schema":"http://json-schema.org/draft-07/schema#","title":"model gw approximation","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"GW category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Ab initio category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["abin"]}}}],"properties":{"type":{"enum":["gw"]},"subtype":{"enum":["g0w0","evgw0","evgw"]}}},"parameters":{"allOf":[{"type":"object","properties":{"require":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","properties":{"functional":{"enum":["pz"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"GGA functional mixin","type":"object","properties":{"functional":{"enum":["pbe","pbesol"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","properties":{"functional":{"enum":["scan"]}},"additionalProperties":true}]},{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true}]}]}},"required":["categories","parameters"]},{"$id":"models-directory/hybrid","$schema":"http://json-schema.org/draft-07/schema#","title":"model hybrid functional","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT hybrid functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["hybrid"]}}},"parameters":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hybrid functional mixin","type":"object","properties":{"functional":{"enum":["hse06","b3lyp"]}}},{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}]}]}},"required":["categories","parameters"]},{"$id":"models-directory/lda","$schema":"http://json-schema.org/draft-07/schema#","title":"model local density approximation","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT LDA functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["lda"]}}},"parameters":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"LDA functional mixin","type":"object","properties":{"functional":{"enum":["pz"]}},"additionalProperties":true},{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}]}]}},"required":["categories","parameters"]},{"$id":"models-directory/legacy/dft","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy model density functional theory","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}},"additionalProperties":true,"required":["type","subtype","method"]},{"oneOf":[{"properties":{"subtype":{"enum":["lda"]},"functional":{"enum":["pz","pw","vwn","other"]}}},{"properties":{"subtype":{"enum":["gga"]},"functional":{"enum":["pbe","pbesol","pw91","other"]}}},{"properties":{"subtype":{"enum":["hybrid"]},"functional":{"enum":["b3lyp","hse06"]}}}]}],"properties":{"type":{"enum":["dft"]}},"definitions":{"lda":{"properties":{"subtype":{"enum":["lda"]},"functional":{"enum":["pz","pw","vwn","other"]}}},"gga":{"properties":{"subtype":{"enum":["gga"]},"functional":{"enum":["pbe","pbesol","pw91","other"]}}},"hybrid":{"properties":{"subtype":{"enum":["hybrid"]},"functional":{"enum":["b3lyp","hse06"]}}}}},{"$id":"models-directory/legacy/ml","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy model regression","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}},"additionalProperties":true,"required":["type","subtype","method"]}],"properties":{"type":{"enum":["ml"]},"subtype":{"enum":["re"]}}},{"$id":"models-directory/legacy/unknown","$schema":"http://json-schema.org/draft-07/schema#","title":"legacy model unknown","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}},"additionalProperties":true,"required":["type","subtype","method"]}],"properties":{"type":{"enum":["unknown"]},"subtype":{"enum":["unknown"]}}},{"$id":"models-directory/mgga","$schema":"http://json-schema.org/draft-07/schema#","title":"model meta generalized gradient approximation","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"DFT meta-GGA functional category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Kohn-Sham DFT category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Density functional theory category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Quantum mechanical category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"physics-based model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["pb"]}}}],"properties":{"tier2":{"enum":["qm"]}}}],"properties":{"tier3":{"enum":["dft"]}}}],"properties":{"type":{"enum":["ksdft"]}}}],"properties":{"subtype":{"enum":["mgga"]}}},"parameters":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Meta-GGA functional mixin","type":"object","properties":{"functional":{"enum":["scan"]}},"additionalProperties":true},{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-orbit coupling mixin","type":"object","properties":{"spinOrbitCoupling":{"type":"boolean"}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dispersion correction mixin","type":"object","properties":{"dispersionCorrection":{"enum":["dft-d2","dft-d3","xdm","ts"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Spin-polarization mixin","type":"object","properties":{"spinPolarization":{"enum":["collinear","non-collinear"]}},"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard model mixin","type":"object","properties":{"hubbardType":{"enum":["u"]}}}]}]}},"required":["categories","parameters"]},{"$id":"models-directory/re","$schema":"http://json-schema.org/draft-07/schema#","title":"model regression","description":"machine learning model type/subtype schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"model without method schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}},"parameters":{"type":"object","description":"Model parameters defined in-place or via model mixins"},"reference":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}},"required":["categories","parameters"]}],"properties":{"categories":{"$schema":"http://json-schema.org/draft-07/schema#","title":"regression model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"machine learning model category schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"deterministic model category schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"statistical model category schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Reusable categories schema","description":"Used to categorize entities such as models and methods","type":"object","properties":{"tier1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"tier3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]},"subtype":{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry or slug","description":"contains either object with slugified entry or slug only as a string","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"slugified entry","description":"container for machine- and human-readable identifier","type":"object","properties":{"name":{"description":"descriptive human-readable name of entry","type":"string"},"slug":{"description":"machine-readable identifier","type":"string"}},"required":["name","slug"]},{"type":"string"}]}}}],"properties":{"tier1":{"enum":["st"]}}}],"properties":{"tier2":{"enum":["det"]}}}],"properties":{"tier3":{"enum":["ml"]}}}],"properties":{"type":{"enum":["re"]}}},"parameters":{"type":"object"}},"required":["categories","parameters"]},{"$id":"project","$schema":"http://json-schema.org/draft-07/schema#","title":"project schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"gid":{"description":"project GID","type":"number"},"clusterBasedChargeRates":{"description":"charge rates info for project","type":"array","items":{"type":"object","properties":{"rate":{"type":"number"},"timestamp":{"type":"number"},"hostname":{"type":"string"}}}},"isExternal":{"type":"boolean","default":false}}},{"$id":"properties-directory/derived-properties","$schema":"http://json-schema.org/draft-07/schema#","title":"derived properties schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}}],"discriminator":{"propertyName":"name"},"required":["name"]}},{"$id":"properties-directory/electronic-configuration","$schema":"http://json-schema.org/draft-07/schema#","title":"electronic configuration schema","type":"object","properties":{"charge":{"description":"total charge of the molecular system","type":"integer"},"multiplicity":{"description":"calculated as 2S+1, with S is the total spin angular momentum","type":"integer"}}},{"$id":"properties-directory/elemental/atomic-radius","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic radius","description":"atomic radius","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["atomic_radius"]},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},{"$id":"properties-directory/elemental/electronegativity","$schema":"http://json-schema.org/draft-07/schema#","title":"electronegativity","description":"electronegativity for the element (Pauling scale)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["electronegativity"]}}},{"$id":"properties-directory/elemental/ionization-potential","$schema":"http://json-schema.org/draft-07/schema#","title":"ionization potential","description":"ionization potential for the element","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["ionization_potential"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},{"$id":"properties-directory/non-scalar/average-potential-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"average potential profile schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"properties":{"label":{"enum":["z coordinate"]},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},"yAxis":{"properties":{"label":{"enum":["energy"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},"name":{"enum":["average_potential_profile"]}}},{"$id":"properties-directory/non-scalar/band-gaps","$schema":"http://json-schema.org/draft-07/schema#","title":"band gaps schema","description":"contains band gap values","type":"object","properties":{"name":{"enum":["band_gaps"]},"values":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"band gap schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"kpointConduction":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}]},"kpointValence":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}]},"eigenvalueConduction":{"description":"eigenvalue at k-point in conduction band","type":"number"},"eigenvalueValence":{"description":"eigenvalue at k-point in valence band","type":"number"},"spin":{"type":"number"},"type":{"type":"string","enum":["direct","indirect"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}},"required":["type"]}},"eigenvalues":{"type":"array","items":{"type":"object","properties":{"kpoint":{"$schema":"http://json-schema.org/draft-07/schema#","title":"point schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}]},"weight":{"type":"number"},"eigenvalues":{"type":"array","items":{"type":"object","properties":{"spin":{"type":"number"},"energies":{"type":"array"},"occupations":{"type":"array"}}}}}}}},"required":["name"]},{"$id":"properties-directory/non-scalar/band-structure","$schema":"http://json-schema.org/draft-07/schema#","title":"band structure schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["kpoints"]},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["energy"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},"name":{"enum":["band_structure"]},"spin":{"description":"spin of each band","type":"array","items":{"type":"number","enum":[0.5,-0.5]}}}},{"$id":"properties-directory/non-scalar/charge-density-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"charge density profile schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["z coordinate"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["charge density"]},"units":{"enum":["e/A"]}}},"name":{"enum":["charge_density_profile"]}}},{"$id":"properties-directory/non-scalar/density-of-states","$schema":"http://json-schema.org/draft-07/schema#","title":"density of states schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["energy"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["density of states"]},"units":{"enum":["states/unitcell"]}}},"name":{"enum":["density_of_states"]},"legend":{"type":"array","items":{"type":"object","properties":{"element":{"description":"chemical element","type":"string"},"index":{"description":"index inside sub-array of atoms of the same element type","type":"integer"},"electronicState":{"description":"electronic character and shell of PDOS, such as `1s` or `s`, or `total`","type":"string","pattern":"^([1-5]{1})?(s|p|d|f|g).*$"},"spin":{"description":"spin of the electronic state","type":"number","enum":[0.5,-0.5]}}}}}},{"$id":"properties-directory/non-scalar/dielectric-tensor","$schema":"http://json-schema.org/draft-07/schema#","title":"dielectric tensor property","description":"The real and imaginary parts of the diagonal elements of the dieletric tensor","type":"object","properties":{"name":{"enum":["dielectric_tensor"]},"values":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Dielectric Tensor","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"","description":"Schema for a function of frequency yielding a nx3 matrix","type":"object","properties":{"frequencies":{"description":"Frequencies","type":"array","items":{"type":"number"}},"components":{"description":"Matrix with 3 columns, e.g. x, y, z","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}}}}],"properties":{"part":{"description":"Real or imaginary part of the dielectric tensor component","type":"string","enum":["real","imaginary"]},"spin":{"type":"number"}},"required":["part","frequencies","components"]}}},"required":["name"]},{"$id":"properties-directory/non-scalar/file-content","$schema":"http://json-schema.org/draft-07/schema#","title":"file_content","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"name":{"enum":["file_content"]},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string","enum":["image","text","csv"],"$comment":"isGenerative:true"},"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}}},"required":["name","objectData"]},{"$id":"properties-directory/non-scalar/hubbard-u","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard U parameters","description":"Hubbard U values in eV corresponding to atomic species, orbital and site number.","type":"object","properties":{"name":{"enum":["hubbard_u"]},"units":{"enum":["eV"]},"values":{"type":"array","items":{"type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital","description":"Atomic properties per orbital e.g., Hubbard U parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data numeric properties","description":"Numeric value specific to atomic data","type":"object","properties":{"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}]}],"required":["id","atomicSpecies","orbitalName","value"]}}},"required":["name"]},{"$id":"properties-directory/non-scalar/hubbard-v","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard V parameters","description":"Hubbard V values corresponding to atomic pairs","type":"object","properties":{"name":{"enum":["hubbard_v","hubbard_v_nn"]},"units":{"enum":["eV"]},"values":{"type":"array","items":{"type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair","description":"Atomic properties per orbital pair e.g., Hubbard V parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data numeric properties","description":"Numeric value specific to atomic data","type":"object","properties":{"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}]}],"required":["id","id2","atomicSpecies","atomicSpecies2","value"]}}},"required":["name"]},{"$id":"properties-directory/non-scalar/hubbard-v-nn","$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard V parameters for nearest neighbors","description":"Hubbard V value in eV for nearest neighbors used in hp.x output parsing","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Hubbard V parameters","description":"Hubbard V values corresponding to atomic pairs","type":"object","properties":{"name":{"enum":["hubbard_v","hubbard_v_nn"]},"units":{"enum":["eV"]},"values":{"type":"array","items":{"type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair numeric","description":"Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data per orbital pair","description":"Atomic properties per orbital pair e.g., Hubbard V parameters.","type":"object","properties":{"id":{"type":"integer","description":"Site number or index in the lattice"},"id2":{"type":"integer","description":"Site number or index in the lattice of second site"},"atomicSpecies":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co1, Mn"},"atomicSpecies2":{"type":"string","pattern":"^[a-zA-Z]{1,2}[\\d+]?$","description":"Example: Co2, O"},"orbitalName":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"orbitalName2":{"type":"string","pattern":"^[1-7][sSpPdDfF]$"},"distance":{"type":"number","description":"Distance between two sites in Bohr."}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Atomic data numeric properties","description":"Numeric value specific to atomic data","type":"object","properties":{"value":{"type":"number","description":"Value related to a specific property, e.g., Hubbard U, V etc."}}}]}],"required":["id","id2","atomicSpecies","atomicSpecies2","value"]}}},"required":["name"]}]},{"$id":"properties-directory/non-scalar/phonon-dispersions","$schema":"http://json-schema.org/draft-07/schema#","title":"phonon band structure schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["qpoints"]},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["frequency"]},"units":{"enum":["cm-1","THz","meV"]}}},"name":{"enum":["phonon_dispersions"]}}},{"$id":"properties-directory/non-scalar/phonon-dos","$schema":"http://json-schema.org/draft-07/schema#","title":"Phonon density of states schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["frequency"]},"units":{"enum":["cm-1","THz","meV"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["Phonon DOS"]},"units":{"enum":["states/cm-1","states/THz","states/meV"]}}},"name":{"enum":["phonon_dos"]}}},{"$id":"properties-directory/non-scalar/potential-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"potential profile schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["z coordinate"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["energy"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},"name":{"enum":["potential_profile"]}}},{"$id":"properties-directory/non-scalar/reaction-energy-profile","$schema":"http://json-schema.org/draft-07/schema#","title":"reaction energy profile schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["reaction coordinate"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["energy"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},"name":{"enum":["reaction_energy_profile"]}}},{"$id":"properties-directory/non-scalar/stress-tensor","$schema":"http://json-schema.org/draft-07/schema#","title":"stress tensor schema","type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional tensor schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":3,"maxItems":3},"name":{"enum":["stress_tensor"]},"units":{"enum":["kbar","pa"]}}},{"$id":"properties-directory/non-scalar/total-energy-contributions","$schema":"http://json-schema.org/draft-07/schema#","title":"total energy contributions schema","type":"object","properties":{"temperatureEntropy":{"description":"product of temperature and configurational entropy","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["temperature_entropy"]}}},"harrisFoulkes":{"description":"non self-consitent energy based on an input charge density","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["harris_foulkes"]}}},"oneElectron":{"description":"kinetic + pseudopotential energy","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["one_electron"]}}},"hartree":{"description":"energy due to coulomb potential","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["hartree"]}}},"exchange":{"description":"exchange energy","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["exchange"]}}},"exchangeCorrelation":{"description":"exchange and correlation energy per particle","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["exchange_correlation"]}}},"ewald":{"description":"summation of interaction energies at long length scales due to coloumbic interactions","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["ewald"]}}},"alphaZ":{"description":"divergent electrostatic ion interaction in compensating electron gas","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["alphaZ"]}}},"atomicEnergy":{"description":"kinetic energy of wavefunctions in the atomic limit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["atomic_energy"]}}},"eigenvalues":{"description":"sum of one electron energies of kinetic, electrostatic, and exchange correlation","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["eigenvalues"]}}},"PAWDoubleCounting2":{"description":"double counting correction 2","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["PAW_double-counting_correction_2"]}}},"PAWDoubleCounting3":{"description":"double counting correction 3","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["PAW_double-counting_correction_3"]}}},"hartreeFock":{"description":"hartree-fock contribution","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["hartree_fock"]}}},"name":{"enum":["total_energy_contributions"]},"units":{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]}}},{"$id":"properties-directory/non-scalar/vibrational-spectrum","$schema":"http://json-schema.org/draft-07/schema#","title":"Vibrational spectrum schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension plot schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"2 dimension data schema","type":"object","properties":{"xDataArray":{"description":"array containing values of x Axis","type":"array"},"yDataSeries":{"$schema":"http://json-schema.org/draft-07/schema#","title":"1 dimension data series schema","type":"array","items":{"type":"array","minItems":1,"items":{"type":["number","string"]}}}},"required":["xDataArray","yDataSeries"]}],"properties":{"xAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"yAxis":{"$schema":"http://json-schema.org/draft-07/schema#","title":"axis schema","type":"object","properties":{"label":{"description":"label of an axis object","type":"string"},"units":{"description":"units for an axis","type":"string"}},"required":["label"]},"legend":{"description":"Legend of y Axis data series","minItems":1,"type":"array"}},"required":["xAxis","yAxis"]}],"properties":{"xAxis":{"type":"object","properties":{"label":{"enum":["frequency","wavenumber"]},"units":{"enum":["cm-1","THz","meV"]}}},"yAxis":{"type":"object","properties":{"label":{"enum":["Intensity","Absorbance","Absorption coefficient"]},"units":{"enum":["(debye/angstrom)^2","km/mol","m/mol","a.u."]}}},"name":{"enum":["vibrational_spectrum"]}}},{"$id":"properties-directory/scalar/electron-affinity","$schema":"http://json-schema.org/draft-07/schema#","title":"electron affinity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["electron_affinity"]}}},{"$id":"properties-directory/scalar/fermi-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"fermi energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["fermi_energy"]}}},{"$id":"properties-directory/scalar/formation-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"formation energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["formation_energy"]}}},{"$id":"properties-directory/scalar/ionization-potential","$schema":"http://json-schema.org/draft-07/schema#","title":"ionization potential schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["ionization_potential"]}}},{"$id":"properties-directory/scalar/pressure","$schema":"http://json-schema.org/draft-07/schema#","title":"pressure","description":"average pressure in unit cell","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["pressure"]},"units":{"enum":["kbar","pa"]}}},{"$id":"properties-directory/scalar/reaction-energy-barrier","$schema":"http://json-schema.org/draft-07/schema#","title":"reaction energy barrier schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["reaction_energy_barrier"]}}},{"$id":"properties-directory/scalar/surface-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"surface energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["surface_energy"]}}},{"$id":"properties-directory/scalar/total-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"total energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["total_energy"]}}},{"$id":"properties-directory/scalar/total-force","$schema":"http://json-schema.org/draft-07/schema#","title":"total forces schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["total_force"]},"units":{"enum":["eV/bohr","eV/angstrom","rydberg/a.u.","newton","kg*m/s^2","eV/a.u."]}}},{"$id":"properties-directory/scalar/valence-band-offset","$schema":"http://json-schema.org/draft-07/schema#","title":"valence band offset schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["valence_band_offset"]}}},{"$id":"properties-directory/scalar/zero-point-energy","$schema":"http://json-schema.org/draft-07/schema#","title":"zero point energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"energy schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"type":"string"},"units":{"anyOf":[{"enum":["kJ/mol","eV","J/mol","hartree","cm-1","rydberg","eV/atom"]},{"enum":["eV/A^2"]}]}},"required":["name","units"]}],"properties":{"name":{"enum":["zero_point_energy"]}}},{"$id":"properties-directory/structural/atomic-forces","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic forces","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"name":{"enum":["atomic_forces"]},"values":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"units":{"enum":["eV/bohr","eV/angstrom","rydberg/a.u.","newton","kg*m/s^2","eV/a.u."]}}},{"$id":"properties-directory/structural/basis/atomic-constraints","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic constraints","description":"atomic constraints schema","type":"object","properties":{"name":{"enum":["atomic_constraints"]},"values":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}}}},{"$id":"properties-directory/structural/basis/atomic-coordinate","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}},{"$id":"properties-directory/structural/basis/atomic-coordinates","title":"atomic coordinates","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"name":{"enum":["atomic_coordinates"]},"values":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},{"$id":"properties-directory/structural/basis/atomic-element","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]},{"$id":"properties-directory/structural/basis/bonds","$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true},{"$id":"properties-directory/structural/basis","$schema":"http://json-schema.org/draft-07/schema#","title":"basis schema","type":"object","properties":{"elements":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic elements","description":"elements of atoms by ids, string, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"type":"string"},"occurrence":{"description":"Occurrence is for fractional occupations","type":"number"},"oxidationState":{"type":"number"}},"required":["id","value"]}},"labels":{"description":"Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.","type":"array","items":{"properties":{"id":{"type":"number"},"value":{"type":"number"}}}},"coordinates":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic coordinate","description":"coordinates of atoms by ids, vector, unitless","type":"object","properties":{"id":{"type":"number"},"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"name":{"type":"string"},"units":{"type":"string"},"bonds":{"$schema":"http://json-schema.org/draft-07/schema#","title":"bonds schema","type":"array","items":{"type":"object","properties":{"atomPair":{"description":"indices of the two connected atoms","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"minItems":2,"maxItems":2},"bondType":{"type":"string","enum":["single","double","triple","quadruple","aromatic","tautomeric","dative","other"]}}},"uniqueItems":true}},"required":["elements","coordinates"]},{"$id":"properties-directory/structural/density","$schema":"http://json-schema.org/draft-07/schema#","title":"density schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["density"]},"units":{"enum":["g/cm^3"]}}},{"$id":"properties-directory/structural/elemental-ratio","$schema":"http://json-schema.org/draft-07/schema#","title":"elemental-ratio","description":"ration of this element in the compound","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["elemental_ratio"]},"value":{"type":"number","minimum":0,"maximum":1},"element":{"type":"string","description":"the element this ratio is for"}}},{"$id":"properties-directory/structural/inchi","$schema":"http://json-schema.org/draft-07/schema#","title":"InChI representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi"]}}},{"$id":"properties-directory/structural/inchi-key","$schema":"http://json-schema.org/draft-07/schema#","title":"InChI key representation schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"PrimitiveString","type":"object","properties":{"value":{"type":"string"}},"required":["value"]}],"properties":{"name":{"enum":["inchi_key"]}}},{"$id":"properties-directory/structural/lattice/lattice-bravais","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]},{"$id":"properties-directory/structural/lattice/lattice-vectors","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}},{"$id":"properties-directory/structural/lattice/type-enum","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},{"$id":"properties-directory/structural/lattice/type-extended-enum","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type extended schema","type":"string","enum":["BCC","BCT-1","BCT-2","CUB","FCC","HEX","MCL","MCLC-1","MCLC-2","MCLC-3","MCLC-4","MCLC-5","ORC","ORCC","ORCF-1","ORCF-2","ORCF-3","ORCI","RHL-1","RHL-2","TET","TRI_1a","TRI_2a","TRI_1b"]},{"$id":"properties-directory/structural/lattice","$schema":"http://json-schema.org/draft-07/schema#","title":"lattice schema","type":"object","allOf":[{"properties":{"vectors":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice explicit unit","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional vector basis","type":"object","properties":{"a":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"b":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"c":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}},"required":["a","b","c"]}],"properties":{"alat":{"description":"lattice parameter for fractional coordinates","type":"number","default":1},"units":{"enum":["km","m","pm","nm","angstrom","a.u.","bohr","fractional","crystal","cartesian","alat"]}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice implicit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"3 dimensional lattice schema","type":"object","properties":{"a":{"description":"length of the first lattice vector","type":"number"},"b":{"description":"length of the second lattice vector","type":"number"},"c":{"description":"length of the third lattice vector","type":"number"},"alpha":{"description":"angle between first and second lattice vector","type":"number"},"beta":{"description":"angle between second and third lattice vector","type":"number"},"gamma":{"description":"angle between first and third lattice vector","type":"number"}},"required":["a","b","c","alpha","beta","gamma"]}],"properties":{"type":{"$schema":"http://json-schema.org/draft-07/schema#","title":"lattice type schema","type":"string","enum":["CUB","BCC","FCC","TET","MCL","ORC","ORCC","ORCF","ORCI","HEX","BCT","TRI","MCLC","RHL"]},"units":{"type":"object","properties":{"length":{"type":"string","enum":["angstrom","bohr"]},"angle":{"type":"string","enum":["degree","radian"]}}}},"required":["type"]}],"properties":{"name":{"enum":["lattice"]}}},{"$id":"properties-directory/structural/magnetic-moments","$schema":"http://json-schema.org/draft-07/schema#","title":"magnetic moments","description":"magnetization on each ion","type":"object","properties":{"name":{"enum":["magnetic_moments"]},"values":{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic vectors schema","type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"value":{"$schema":"http://json-schema.org/draft-07/schema#","title":"vector schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 boolean elements schema","type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3}]}}}},"units":{"enum":["uB"]}}},{"$id":"properties-directory/structural/molecular-pattern","$schema":"http://json-schema.org/draft-07/schema#","title":"molecular pattern schema","type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"functional group pattern schema","type":"object","properties":{"name":{"enum":["functional_group"]},"atoms":{"type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"}}}},"SMARTS":{"description":"SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"ring pattern schema","type":"object","properties":{"name":{"enum":["ring"]},"atoms":{"type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"}}}},"isAromatic":{"type":"boolean"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"special bond pattern schema","type":"object","description":"Any bonding interaction that cannot be described by simple 2-atom picture, e.g. 3-center-2-electron bond in diborane","properties":{"name":{"enum":["special_bond"]},"atoms":{"type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"}}}}}}]}},{"$id":"properties-directory/structural/p-norm","$schema":"http://json-schema.org/draft-07/schema#","title":"p_norm","description":"https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["p-norm"]},"degree":{"type":"integer","description":"degree of the dimensionality of the norm"}}},{"$id":"properties-directory/structural/patterns/functional-group","$schema":"http://json-schema.org/draft-07/schema#","title":"functional group pattern schema","type":"object","properties":{"name":{"enum":["functional_group"]},"atoms":{"type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"}}}},"SMARTS":{"description":"SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification","type":"string"}}},{"$id":"properties-directory/structural/patterns/ring","$schema":"http://json-schema.org/draft-07/schema#","title":"ring pattern schema","type":"object","properties":{"name":{"enum":["ring"]},"atoms":{"type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"}}}},"isAromatic":{"type":"boolean"}}},{"$id":"properties-directory/structural/patterns/special-bond","$schema":"http://json-schema.org/draft-07/schema#","title":"special bond pattern schema","type":"object","description":"Any bonding interaction that cannot be described by simple 2-atom picture, e.g. 3-center-2-electron bond in diborane","properties":{"name":{"enum":["special_bond"]},"atoms":{"type":"array","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"atomic ids","description":"array of objects containing integer id each","type":"array","items":{"type":"object","properties":{"id":{"description":"integer id of this entry","type":"integer"}}}}],"items":{"type":"object","properties":{"isConnector":{"description":"whether atom connects to atoms outside of functional group.","type":"boolean"}}}}}},{"$id":"properties-directory/structural/symmetry","$schema":"http://json-schema.org/draft-07/schema#","title":"symmetry schema","type":"object","properties":{"pointGroupSymbol":{"description":"point group symbol in Schoenflies notation","type":"string"},"spaceGroupSymbol":{"description":"space group symbol in Hermann–Mauguin notation","type":"string"},"tolerance":{"type":"object","description":"tolerance used for symmetry calculation","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"units":{"enum":["angstrom"]}}},"name":{"enum":["symmetry"]}}},{"$id":"properties-directory/structural/volume","$schema":"http://json-schema.org/draft-07/schema#","title":"volume schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scalar schema","type":"object","properties":{"value":{"type":"number"}},"required":["value"]}],"properties":{"name":{"enum":["volume"]},"units":{"enum":["angstrom^3"]}}},{"$id":"properties-directory/workflow/convergence/electronic","$schema":"http://json-schema.org/draft-07/schema#","title":"electronic self consistency convergence schema","type":"object","properties":{"name":{"enum":["convergence_electronic"]},"units":{"enum":["eV","rydberg","hartree"]},"data":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"required":["data"]},{"$id":"properties-directory/workflow/convergence/ionic","$schema":"http://json-schema.org/draft-07/schema#","title":"ionic convergence schema","type":"object","properties":{"name":{"enum":["convergence_ionic"]},"tolerance":{"description":"for ionic convergence tolerance shows force tolerance"},"units":{"description":"units for force tolerance","enum":["eV"]},"data":{"type":"array","description":"energetic and structural information","items":{"type":"object","properties":{"energy":{"description":"converged electronic energy for this structure (last in `electronic`)","type":"number"},"structure":{"description":"TODO: structural information at each step to be here","type":"object"},"electronic":{"description":"data about electronic at this ionic step","type":"object","properties":{"units":{"description":"units for force tolerance","enum":["eV","rydberg","hartree"]},"data":{"type":"array","items":{"type":"number"}}}}}}}},"required":["data"]},{"$id":"properties-directory/workflow/convergence/kpoint","$schema":"http://json-schema.org/draft-07/schema#","title":"convergence schema for converging a property wrt kpoints","type":"object","properties":{"tolerance":{"description":"tolerance for the property under investigation"},"units":{"description":"units for the property under investigation","type":"string"},"property":{"description":"name of the property under investigation","type":"string"},"data":{"type":"array","description":"kpoint grid and property information","items":{"type":"object","properties":{"value":{"description":"value of the property at this step"},"grid":{"description":"information about the kpoint grid","type":"object"},"spacing":{"description":"optional kpoint spacing information","type":"number"}},"required":["value","grid"]}}},"required":["tolerance","units","data"]},{"$id":"property/base","$schema":"http://json-schema.org/draft-07/schema#","title":"Schema of base material's preliminary property","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}}],"properties":{"slug":{"description":"property slug, e.g. total_energy","type":"string"},"group":{"description":"property group, e.g. qe:dft:gga:pbe","type":"string"},"data":{"description":"container of the information, specific to each property","type":"object"},"source":{"$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}},"required":["name"]}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}},"required":["latitude","longitude"]},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},"exabyteId":{"description":"Id of the corresponding item in the entity bank that this property is obtained for","type":"array","items":{"type":"string"}},"precision":{"type":"object"},"count":{"description":"total number of properties among which this property is the best.","type":"number"},"systemTags":{"description":"property system tags, marks property system characteristics, values refined or best (could be both)","type":"array","items":{"type":"string","enum":["isRefined","isBest"]}}},"required":["data","source"]},{"$id":"property/meta","$schema":"http://json-schema.org/draft-07/schema#","title":"Schema of material's meta properties","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Schema of material's preliminary property","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}}],"properties":{"slug":{"description":"property slug, e.g. total_energy","type":"string"},"group":{"description":"property group, e.g. qe:dft:gga:pbe","type":"string"},"data":{"description":"container of the information, specific to each property","type":"object"},"source":{"$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}},"required":["name"]}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}},"required":["latitude","longitude"]},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},"exabyteId":{"description":"Id of the corresponding item in the entity bank that this property is obtained for","type":"array","items":{"type":"string"}},"precision":{"type":"object"},"count":{"description":"total number of properties among which this property is the best.","type":"number"},"systemTags":{"description":"property system tags, marks property system characteristics, values refined or best (could be both)","type":"array","items":{"type":"string","enum":["isRefined","isBest"]}}},"required":["data","source"]}]},{"$id":"property/raw","$schema":"http://json-schema.org/draft-07/schema#","title":"Schema of material's preliminary property","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}}],"properties":{"slug":{"description":"property slug, e.g. total_energy","type":"string"},"group":{"description":"property group, e.g. qe:dft:gga:pbe","type":"string"},"data":{"description":"container of the information, specific to each property","type":"object"},"source":{"$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}},"required":["name"]}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}},"required":["latitude","longitude"]},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},"exabyteId":{"description":"Id of the corresponding item in the entity bank that this property is obtained for","type":"array","items":{"type":"string"}},"precision":{"type":"object"},"count":{"description":"total number of properties among which this property is the best.","type":"number"},"systemTags":{"description":"property system tags, marks property system characteristics, values refined or best (could be both)","type":"array","items":{"type":"string","enum":["isRefined","isBest"]}}},"required":["data","source"]},{"$id":"property/source","$schema":"http://json-schema.org/draft-07/schema#","title":"The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.","type":"object","properties":{"type":{"description":"Type of the material property's source.","type":"string"},"url":{"description":"Internet address of the reference.","type":"string"},"info":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","type":"object","properties":{"materialId":{"description":"Material's identity. Used for protoProperties.","type":"string"},"jobId":{"description":"Job's identity","type":"string"},"unitId":{"description":"Id of the unit that extracted the result","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"info for characteristic obtained by experiment","type":"object","properties":{"type":{"enum":["experiment"]},"authors":{"description":"experiment authors","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"title":{"type":"string","description":"experiment title"},"method":{"type":"string","description":"method used in experiment"},"conditions":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition schema","type":"object","properties":{"units":{"description":"condition unit","type":"string"},"scalar":{"description":"array of condition values","type":"array","items":{"type":"object","properties":{"value":{"type":"string"}}}},"name":{"description":"human-readable name of the condition","type":"string"}},"required":["name"]}},"location":{"$schema":"http://json-schema.org/draft-07/schema#","title":"location schema","type":"object","properties":{"latitude":{"description":"location latitude","type":"number"},"longitude":{"description":"location longitude","type":"number"}},"required":["latitude","longitude"]},"timestamp":{"description":"epoch time.","type":"number"},"note":{"description":"Note about experiment","type":"string"},"references":{"type":"array","description":"references to literature articles","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"literature reference schema","type":"object","properties":{"type":{"enum":["literature"]},"doi":{"type":"string","description":"Digital Object Identifier of the reference."},"isbn":{"type":"string","description":"International Standard Book Number of the reference."},"issn":{"type":"string","description":"International Standard Serial Number of the reference."},"url":{"type":"string","description":"Internet address of the reference."},"title":{"type":"string","description":"Title of the work."},"publisher":{"type":"string","description":"Publisher of the work."},"journal":{"type":"string","description":"Journal in which the work appeared."},"volume":{"type":"string","description":"Volume of the series in which the work appeared."},"year":{"type":"string","description":"Year in which the reference was published."},"issue":{"type":"string","description":"Issue of the collection in which the work appeared."},"pages":{"type":"object","description":"Start and end pages of the work.","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"pages schema","type":"object","properties":{"start":{"type":"string"},"end":{"type":"string"}},"required":["start"]}]},"authors":{"type":"array","description":"List of authors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"editors":{"type":"array","description":"List of editors of the work.","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"experiment author schema","type":"object","properties":{"first":{"type":"string"},"middle":{"type":"string"},"last":{"type":"string"},"affiliation":{"type":"string"}},"required":["first","last"]}},"reference":{"type":"array","items":{"type":"object"},"description":"References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published."}}}}},"required":["conditions","authors","title","method","timestamp"]}]}}},{"$id":"software/application","$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},{"$id":"software/executable","$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},{"$id":"software/flavor","$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},{"$id":"software/template","$schema":"http://json-schema.org/draft-07/schema#","title":"template schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}}]}],"properties":{"applicationName":{"type":"string"},"applicationVersion":{"type":"string"},"executableName":{"type":"string"},"contextProviders":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]}}},"required":["content"]},{"$id":"software-directory/ml/exabyteml","$schema":"http://json-schema.org/draft-07/schema#","title":"exabyte machine learning engine schema","type":"object","properties":{"name":{"enum":["exabyteml"]},"summary":{"enum":["exabyte machine learning engine"]},"version":{"enum":["0.2.0"]}}},{"$id":"software-directory/ml/unit/execution/evaluate/cross-validate","$schema":"http://json-schema.org/draft-07/schema#","title":"cross-validation unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{"description":"TODO: consider keeping executable `evaluate` and flavor `cross-validate` as before","type":"object","properties":{"nSplits":{"description":"number of groups to split the training dataset for cross-validation","type":"number"}},"required":["nSplits"]}}},{"$id":"software-directory/ml/unit/execution/initialize","$schema":"http://json-schema.org/draft-07/schema#","title":"initialize unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{"description":"model init unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","properties":{"targets":{"description":"target properties to predict (NOTE: must be a subset of targets for which training was done)","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}},"required":["targets"]}}},{"$id":"software-directory/ml/unit/execution/score","$schema":"http://json-schema.org/draft-07/schema#","title":"train score schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{}}},{"$id":"software-directory/ml/unit/execution/train","$schema":"http://json-schema.org/draft-07/schema#","title":"train unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{"description":"model train unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","properties":{"features":{"description":"material features used for model fitting","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}},"targets":{"description":"target properties to train for","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}},"required":["features","targets"]}}},{"$id":"software-directory/ml/unit/execution","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"cross-validation unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{"description":"TODO: consider keeping executable `evaluate` and flavor `cross-validate` as before","type":"object","properties":{"nSplits":{"description":"number of groups to split the training dataset for cross-validation","type":"number"}},"required":["nSplits"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"train unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{"description":"model train unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","properties":{"features":{"description":"material features used for model fitting","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}},"targets":{"description":"target properties to train for","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}},"required":["features","targets"]}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"train score schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"initialize unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]}],"properties":{"input":{"description":"model init unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)","type":"object","properties":{"targets":{"description":"target properties to predict (NOTE: must be a subset of targets for which training was done)","type":"array","items":{"description":"material features (properties) in a 'flattened' format","type":"string"}}},"required":["targets"]}}}]},{"$id":"software-directory/ml/unit/processing/data-transformation/manipulation","$schema":"http://json-schema.org/draft-07/schema#","title":"manipulation unit schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"type":"object","properties":{"operation":{"type":"string","enum":["data_transformation"]},"operationType":{"type":"string","enum":["manipulation"]},"inputData":{"type":"object","properties":{"cleanMissingData":{"description":"whether to clean missing data, eg. NaN","type":"boolean","default":true},"removeDuplicateRows":{"description":"whether to remove duplicate rows","type":"boolean","default":true},"replaceNoneValuesWith":{"description":"replace None values with a given value","default":0,"type":"number"}},"required":["cleanMissingData","removeDuplicateRows","replaceNoneValuesWith"]}}},{"$id":"software-directory/ml/unit/processing/data-transformation/scale-and-reduce","$schema":"http://json-schema.org/draft-07/schema#","title":"scale and reduce unit schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"type":"object","properties":{"operation":{"type":"string","enum":["data_transformation"]},"operationType":{"type":"string","enum":["scale_and_reduce"]},"inputData":{"type":"object","properties":{"scaler":{"description":"type of scaler to be applied","type":"string","default":"standard_scaler","enum":["standard_scaler"]},"perFeature":{"description":"per-feature scaling data","type":"array","items":{"type":"object","properties":{"variance":{"description":"variance in original training data","type":"number"},"mean":{"description":"mean value of the original training data","type":"number"},"scale":{"description":"scale multiplier for this feature/property","type":"number"},"name":{"description":"feature/property name in 'flattened' format","type":"string"}},"required":["name","scale"]}}},"required":["scaler"]}}},{"$id":"software-directory/ml/unit/processing/data-transformation","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scale and reduce unit schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"type":"object","properties":{"operation":{"type":"string","enum":["data_transformation"]},"operationType":{"type":"string","enum":["scale_and_reduce"]},"inputData":{"type":"object","properties":{"scaler":{"description":"type of scaler to be applied","type":"string","default":"standard_scaler","enum":["standard_scaler"]},"perFeature":{"description":"per-feature scaling data","type":"array","items":{"type":"object","properties":{"variance":{"description":"variance in original training data","type":"number"},"mean":{"description":"mean value of the original training data","type":"number"},"scale":{"description":"scale multiplier for this feature/property","type":"number"},"name":{"description":"feature/property name in 'flattened' format","type":"string"}},"required":["name","scale"]}}},"required":["scaler"]}}}]},{"$id":"software-directory/ml/unit/processing/feature-selection/filter-based","$schema":"http://json-schema.org/draft-07/schema#","title":"filter-based feature selection unit schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"type":"object","properties":{"operation":{"type":"string","enum":["feature_selection"]},"operationType":{"type":"string","enum":["filter_based"]},"inputData":{"type":"object","properties":{"nFeatures":{"description":"number of features to select for model training. If equal to 0, will use all available features","type":"number"},"algorithm":{"description":"feature selection algorithm following sklearn.feature_selection","type":"string","enum":["f_regression"]}},"required":["nFeatures","algorithm"]}}},{"$id":"software-directory/ml/unit/processing/feature-selection","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"filter-based feature selection unit schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"type":"object","properties":{"operation":{"type":"string","enum":["feature_selection"]},"operationType":{"type":"string","enum":["filter_based"]},"inputData":{"type":"object","properties":{"nFeatures":{"description":"number of features to select for model training. If equal to 0, will use all available features","type":"number"},"algorithm":{"description":"feature selection algorithm following sklearn.feature_selection","type":"string","enum":["f_regression"]}},"required":["nFeatures","algorithm"]}}}]},{"$id":"software-directory/ml/unit/processing","oneOf":[{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"scale and reduce unit schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"type":"object","properties":{"operation":{"type":"string","enum":["data_transformation"]},"operationType":{"type":"string","enum":["scale_and_reduce"]},"inputData":{"type":"object","properties":{"scaler":{"description":"type of scaler to be applied","type":"string","default":"standard_scaler","enum":["standard_scaler"]},"perFeature":{"description":"per-feature scaling data","type":"array","items":{"type":"object","properties":{"variance":{"description":"variance in original training data","type":"number"},"mean":{"description":"mean value of the original training data","type":"number"},"scale":{"description":"scale multiplier for this feature/property","type":"number"},"name":{"description":"feature/property name in 'flattened' format","type":"string"}},"required":["name","scale"]}}},"required":["scaler"]}}}]},{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"filter-based feature selection unit schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"type":"object","properties":{"operation":{"type":"string","enum":["feature_selection"]},"operationType":{"type":"string","enum":["filter_based"]},"inputData":{"type":"object","properties":{"nFeatures":{"description":"number of features to select for model training. If equal to 0, will use all available features","type":"number"},"algorithm":{"description":"feature selection algorithm following sklearn.feature_selection","type":"string","enum":["f_regression"]}},"required":["nFeatures","algorithm"]}}}]}]},{"$id":"software-directory/modeling/deepmd","$schema":"http://json-schema.org/draft-07/schema#","title":"DeePMD app schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true}],"properties":{"name":{"enum":["deepmd"]},"summary":{"enum":["DeePMD is a deep learning package that is based on neural network fitted first-principles data for many-body potential energy representation and molecular dynamics"]},"version":{"enum":["2.0.2"]},"exec":{"enum":["dp","lmp","python"]}}},{"$id":"software-directory/modeling/espresso/arguments","$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false},{"$id":"software-directory/modeling/espresso","$schema":"http://json-schema.org/draft-07/schema#","title":"espresso app schema","type":"object","properties":{"name":{"enum":["espresso"]},"summary":{"enum":["Quantum Espresso"]},"version":{"enum":["5.2.1","5.4.0","6.0.0","6.3","6.4.1","6.5.0","6.6.0","6.7.0","6.8.0","7.0","7.2","7.3"]}}},{"$id":"software-directory/modeling/nwchem","$schema":"http://json-schema.org/draft-07/schema#","title":"NWChem","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true}],"properties":{"name":{"enum":["NWChem"]},"summary":{"enum":["NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations"]},"version":{"enum":["6.6","7.0.2"]},"exec":{"enum":["nwchem"]}}},{"$id":"software-directory/modeling/unit/execution","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema for physics-based simulation engines (defined using espresso as example)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input schema for physics-based simulation engines","type":"object","properties":{"input":{"title":"execution unit input schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}]}}}}]},{"$id":"software-directory/modeling/vasp","$schema":"http://json-schema.org/draft-07/schema#","title":"vienna ab-inito simulation package","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true}],"properties":{"name":{"enum":["vasp"]},"summary":{"enum":["vienna ab-initio simulation package"]},"flavor":{"enum":["vasp","vasp_nscf","vasp_bands"]},"version":{"enum":["5.3.5"]},"exec":{"enum":["vasp"]}}},{"$id":"software-directory/scripting/jupyter-lab","$schema":"http://json-schema.org/draft-07/schema#","title":"Jupyter Lab Application Schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true}],"properties":{"name":{"enum":["jupyterLab"]},"flavor":{"enum":["notebook"]},"summary":{"enum":["Jupyter Lab"]},"version":{"enum":["0.33.12"]},"exec":{"enum":["jupyter"]}}},{"$id":"software-directory/scripting/python","$schema":"http://json-schema.org/draft-07/schema#","title":"Python Programing Language Schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true}],"properties":{"name":{"enum":["python"]},"flavor":{"enum":["python2","python3"]},"summary":{"enum":["Python Script"]},"version":{"enum":["2.7.5","3.6.1"]},"exec":{"enum":["python"]},"arguments":{"description":"Optional arguments passed to the Python script","type":"string"},"environment":{"description":"Optional environment variables exported before running the Python script","type":"object"},"dependencies":{"description":"Optional Python dependencies, e.g. amqp==1.4.6","type":"array"}}},{"$id":"software-directory/scripting/shell","$schema":"http://json-schema.org/draft-07/schema#","title":"Shell Scripting Language Schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true}],"properties":{"name":{"enum":["shell"]},"flavor":{"enum":["sh","bash","zsh","csh"]},"summary":{"enum":["Shell Script"]},"version":{"enum":["4.2.46"]},"exec":{"enum":["sh","bash","zsh","csh"]},"arguments":{"description":"Optional arguments passed to the Shell script","type":"string"},"environment":{"description":"Optional environment variables exported before running the Shell script","type":"object"}}},{"$id":"software-directory/scripting/unit/execution","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema for scripting-based applications","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input schema for physics-based simulation engines","type":"object","properties":{"input":{"title":"execution unit input schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}]}}}}]},{"$id":"system/-material","$schema":"http://json-schema.org/draft-07/schema#","title":"Material entity reference schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}],"properties":{"cls":{"description":"Material class","type":"string","enum":["Material"]}}},{"$id":"system/-parent-job","$schema":"http://json-schema.org/draft-07/schema#","title":"Parent job entity reference schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}],"properties":{"cls":{"description":"Job class","type":"string","enum":["Job"]}}},{"$id":"system/-project","$schema":"http://json-schema.org/draft-07/schema#","title":"Project entity reference schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}],"properties":{"cls":{"description":"Project class","type":"string","enum":["Project"]}}},{"$id":"system/bankable","$schema":"http://json-schema.org/draft-07/schema#","title":"bankable schema","type":"object","properties":{"exabyteId":{"description":"Identity of the corresponding bank entity","type":"string"},"hash":{"description":"Hash string which is calculated based on the meaningful fields of the entity. Used to identify equal entities.","type":"string"}}},{"$id":"system/consistency-check","$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]},{"$id":"system/creator","$schema":"http://json-schema.org/draft-07/schema#","title":"Creator entity reference schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}],"properties":{"cls":{"description":"Creator class","type":"string","enum":["User"]}}},{"$id":"system/creator-account","$schema":"http://json-schema.org/draft-07/schema#","title":"creator account schema","type":"object","properties":{"creatorAccount":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}}},{"$id":"system/database-source","$schema":"http://json-schema.org/draft-07/schema#","title":"database source schema","description":"information about a database source","type":"object","properties":{"id":{"description":"ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32","oneOf":[{"type":"string"},{"type":"number"}]},"source":{"description":"Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.","type":"string"},"origin":{"description":"Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).","type":"boolean"},"data":{"description":"Original response from external source.","type":"object"},"doi":{"description":"Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506","type":"string"},"url":{"description":"The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers","type":"string"}},"required":["id","source","origin"]},{"$id":"system/defaultable","$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$id":"system/description","$schema":"http://json-schema.org/draft-07/schema#","title":"Description schema","type":"object","properties":{"description":{"description":"entity description","type":"string"},"descriptionObject":{"type":"object"}}},{"$id":"system/entity-reference","$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},{"$id":"system/file-source","$schema":"http://json-schema.org/draft-07/schema#","title":"file source schema","description":"file source with the information inside","type":"object","properties":{"extension":{"description":"file extension","type":"string"},"filename":{"description":"file name without extension","type":"string"},"text":{"description":"file content as raw text","type":"string"},"hash":{"description":"MD5 hash based on file content","type":"string"}},"required":["filename","text","hash"]},{"$id":"system/has-consistency-check","$schema":"http://json-schema.org/draft-07/schema#","title":"Has consistency check schema","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"type":"string","description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}},"required":["key","name","severity","message"]}}}},{"$id":"system/history","$schema":"http://json-schema.org/draft-07/schema#","title":"history schema","type":"object","properties":{"history":{"type":"array","items":{"type":"object","properties":{"id":{"type":"string"},"revision":{"type":"number"}},"required":["id","revision"]}}}},{"$id":"system/iframe-message","$schema":"http://json-schema.org/draft-07/schema#","title":"iframe message schema","description":"communication message between iframe and the parent window.","type":"object","properties":{"type":{"description":"The type of the message to distinguish the direction of the message.","type":"string","enum":["from-iframe-to-host","from-host-to-iframe"],"tsEnumNames":["fromIframeToHost","fromHostToIframe"]},"action":{"description":"The action to be performed upon receiving the message.","type":"string","enum":["set-data","get-data","info"],"tsEnumNames":["setData","getData","info"]},"payload":{"description":"The content of the message with actual data.","type":"object"}},"required":["type","action","payload"]},{"$id":"system/in-set","$schema":"http://json-schema.org/draft-07/schema#","title":"System in-set schema","type":"object","properties":{"inSet":{"type":"array","items":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},{"type":"object","properties":{"type":{"type":"string"},"index":{"type":"number"}}}]}}}},{"$id":"system/is-multi-material","$schema":"http://json-schema.org/draft-07/schema#","title":"is multi schema","type":"object","properties":{"isMultiMaterial":{"type":"boolean"}}},{"$id":"system/is-outdated","$schema":"http://json-schema.org/draft-07/schema#","title":"is outdated schema","type":"object","properties":{"isOutdated":{"type":"boolean"}}},{"$id":"system/job-extended","$schema":"http://json-schema.org/draft-07/schema#","title":"extended job schema","type":"object","properties":{"mode":{"type":"string"},"isExternal":{"type":"boolean"},"_materials":{"type":"array","items":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}]}},"_materialsSet":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}]},"purged":{"type":"boolean"},"purgedAt":{"type":"number"},"dataset":{"type":"object"}}},{"$id":"system/message","$schema":"http://json-schema.org/draft-07/schema#","title":"message schema","description":"communication message between Rupy and web application.","type":"object","properties":{"header":{"type":"object","properties":{"entity":{"type":"object","properties":{"_id":{"description":"job identifier","type":"string"},"name":{"description":"entity name.","type":"string","enum":["job","unit"]},"flowchartId":{"description":"unit identifier within the workflow","type":"string"},"probe":{"description":"source of the message.","type":"string","enum":["monitor","postprocessor"]}},"required":["_id","name"]},"version":{"description":"Rupy-Webapp communication schema version.","type":"string"},"timestamp":{"description":"Timestamp of the message.","type":"number"}},"required":["entity","version","timestamp"]},"payload":{"description":"Actual payload of the message.","type":"object"}},"required":["header","payload"]},{"$id":"system/metadata","$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}},{"$id":"system/name","$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$id":"system/owner","$schema":"http://json-schema.org/draft-07/schema#","title":"Entity owner reference schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]}],"properties":{"cls":{"description":"Entity owner class","type":"string","enum":["Account"]}}},{"$id":"system/path","$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}},{"$id":"system/path-entity","$schema":"http://json-schema.org/draft-07/schema#","title":"path entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"path schema","type":"object","properties":{"path":{"$schema":"http://json-schema.org/draft-07/schema#","title":"category path schema","description":"TODO: Use regex once schema draft version has been updated","type":"string"}}}]},{"$id":"system/schema-version","$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}},{"$id":"system/scope","$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}},{"$id":"system/set","$schema":"http://json-schema.org/draft-07/schema#","title":"Entity set schema","type":"object","properties":{"isEntitySet":{"type":"boolean"},"entitySetType":{"type":"string"},"entityCls":{"type":"string"}}},{"$id":"system/sharing","$schema":"http://json-schema.org/draft-07/schema#","title":"extended sharing schema","type":"object","properties":{"sharedCount":{"type":"number"}}},{"$id":"system/soft-removable","$schema":"http://json-schema.org/draft-07/schema#","title":"soft removable entity schema","type":"object","properties":{"removedAt":{"description":"Timestamp of the moment when entity was removed","type":"string"},"removed":{"description":"Identifies that entity was removed","type":"boolean"}}},{"$id":"system/status","$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}},{"$id":"system/tags","$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$id":"system/timestampable","$schema":"http://json-schema.org/draft-07/schema#","title":"timestampable entity schema","type":"object","properties":{"createdAt":{"description":"entity creation time","type":"string","format":"date-time"},"updatedAt":{"description":"entity last modification time","type":"string","format":"date-time"},"createdBy":{"type":"string"},"updatedBy":{"type":"string"}}},{"$id":"system/use-values","$schema":"http://json-schema.org/draft-07/schema#","title":"use values schema","type":"object","properties":{"useValues":{"type":"boolean"}}},{"$id":"workflow/base","$schema":"http://json-schema.org/draft-07/schema#","title":"base workflow schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}}}},{"$id":"workflow/base-flow","$schema":"http://json-schema.org/draft-07/schema#","title":"BaseFlow","type":"object","properties":{"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false}],"default":{}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}},"required":["name","units"]},{"$id":"workflow/scope","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow scope schema","type":"object","properties":{"global":{"type":"object","additionalProperties":true},"local":{"type":"object","additionalProperties":true}},"required":["global","local"]},{"$id":"workflow/subworkflow/unit","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"discriminator":{"propertyName":"type"},"required":["type"]},{"$id":"workflow/subworkflow","$schema":"http://json-schema.org/draft-07/schema#","title":"Subworkflow","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"BaseFlow","type":"object","properties":{"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false}],"default":{}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}},"required":["name","units"]}],"properties":{"units":{"description":"Contains the Units of the subworkflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"discriminator":{"propertyName":"type"},"required":["type"]}},"model":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}},"additionalProperties":true,"required":["type","subtype","method"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"isDraft":{"description":"Defines whether to store the results/properties extracted in this unit to properties collection","type":"boolean","default":false}},"required":["model","application"]},{"$id":"workflow/unit/assertion","$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$id":"workflow/unit/assignment","$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$id":"workflow/unit/base","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$id":"workflow/unit/condition","$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$id":"workflow/unit/execution","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$id":"workflow/unit/input/-input","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input schema for physics-based simulation engines","type":"object","properties":{"input":{"title":"execution unit input schema","type":"array","items":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}]}}}},{"$id":"workflow/unit/input/-inputItem","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input item schema for physics-based simulation engines","type":"object","properties":{"name":{"description":"Input file name. e.g. pw_scf.in","type":"string"},"content":{"description":"Content of the input file. e.g. &CONTROL calculation='scf' ...","type":"string"}},"required":["name","content"]},{"$id":"workflow/unit/input/-inputItemId","$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false},{"$id":"workflow/unit/input/-inputItemScope","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]},{"$id":"workflow/unit/input/-map-input/values","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit values schema","type":"object","properties":{"values":{"type":"string"}}},{"$id":"workflow/unit/input/-map-input","$schema":"http://json-schema.org/draft-07/schema#","title":"Unit map input schema","type":"object","properties":{"target":{"type":"string"},"values":{"type":"array","items":{"oneOf":[{"type":"number"},{"type":"string"},{"type":"object"}]}},"useValues":{"type":"boolean"},"scope":{"type":"string"},"name":{"type":"string"}}},{"$id":"workflow/unit/io/api","$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$id":"workflow/unit/io/db","$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$id":"workflow/unit/io/object-storage","$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true},{"$id":"workflow/unit/io","$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$id":"workflow/unit/map","$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["map"]},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}},"required":["target"]}},"required":["input","workflowId"]},{"$id":"workflow/unit/processing","$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]},{"$id":"workflow/unit/reduce","$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$id":"workflow/unit/runtime/-runtime-item-full-object","$schema":"http://json-schema.org/draft-07/schema#","title":"full result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. 'my_custom_property. '","type":"string"}},"required":["name"]},{"$id":"workflow/unit/runtime/-runtime-item-name-object","$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$id":"workflow/unit/runtime/-runtime-item-string","$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"},{"$id":"workflow/unit/runtime/runtime-item","$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]},{"$id":"workflow/unit/runtime/runtime-items","$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}},{"$id":"workflow/unit/subworkflow","$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["subworkflow"]}}},{"$id":"workflow/unit","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["map"]},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}},"required":["target"]}},"required":["input","workflowId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["subworkflow"]}}}],"discriminator":{"propertyName":"type"},"required":["type"]},{"$id":"workflow","$schema":"http://json-schema.org/draft-07/schema#","title":"workflow schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base workflow schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"metadata schema","type":"object","properties":{"metadata":{"type":"object"}}}]}],"properties":{"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}}}}],"properties":{"subworkflows":{"description":"Array of subworkflows. Subworkflow can be an instance of workflow to allow for nesting","type":"array","items":{"allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Subworkflow","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"BaseFlow","type":"object","properties":{"_id":{"description":"subworkflow identity","type":"string"},"name":{"description":"Human-readable name of the subworkflow. e.g. Total-energy","type":"string"},"properties":{"description":"Array of characteristic properties calculated by this subworkflow","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"compute":{"description":"compute parameters","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"compute arguments schema","description":"Custom keywords prefixed with validate correspond to custom validation methods implemented downstream","type":"object","properties":{"queue":{"description":"Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","GPOF","GP2OF","GP4OF","GPSF","GP2SF","GP4SF","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.","type":"integer","default":1,"minimum":1,"maximum":100}},"additionalProperties":false}],"default":{}},"cluster":{"description":"Cluster where the job is executed. Optional on create. Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"type":"null"}]}},"required":["name","units"]}],"properties":{"units":{"description":"Contains the Units of the subworkflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow subworkflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]}],"discriminator":{"propertyName":"type"},"required":["type"]}},"model":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base model","type":"object","properties":{"type":{"description":"general type of the model, eg. `dft`","type":"string"},"subtype":{"description":"general subtype of the model, eg. `lda`","type":"string"},"method":{"$schema":"http://json-schema.org/draft-07/schema#","title":"base method","type":"object","properties":{"type":{"description":"general type of this method, eg. `pseudopotential`","type":"string"},"subtype":{"description":"general subtype of this method, eg. `ultra-soft`","type":"string"},"precision":{"description":"Object showing the actual possible precision based on theory and implementation","type":"object"},"data":{"description":"additional data specific to method, eg. array of pseudopotentials","type":"object"}},"required":["type","subtype"]}},"additionalProperties":true,"required":["type","subtype","method"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"isDraft":{"description":"Defines whether to store the results/properties extracted in this unit to properties collection","type":"boolean","default":false}},"required":["model","application"]}]}},"units":{"description":"Contains the Units of the Workflow","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit schema","type":"object","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["io"]},"subtype":{"enum":["input","output","dataFrame"]},"source":{"enum":["api","db","object_storage"]},"input":{"type":"array","items":{"anyOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO rest API input schema","type":"object","properties":{"endpoint":{"description":"rest API endpoint","type":"string"},"endpoint_options":{"description":"rest API endpoint options","type":"object"},"name":{"description":"the name of the variable in local scope to save the data under","type":"string"}},"required":["endpoint","endpoint_options"],"additionalProperties":true},{"$schema":"http://json-schema.org/draft-07/schema#","title":"data IO database input/output schema","type":"object","oneOf":[{"properties":{"ids":{"description":"IDs of item to retrieve from db","type":"array","items":{"type":"string"}}},"required":["ids"],"additionalProperties":true},{"properties":{"collection":{"description":"db collection name","type":"string"},"draft":{"description":"whether the result should be saved as draft","type":"boolean","default":true}},"required":["collection","draft"],"additionalProperties":true}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"object_storage io schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"file_metadata","type":"object","properties":{"pathname":{"description":"Relative path to the directory that contains the file.","type":"string"},"basename":{"description":"Basename of the file","type":"string","$comment":"isGenerative:true"},"filetype":{"description":"What kind of file this is, e.g. image / text","type":"string"}}}],"properties":{"objectData":{"$schema":"http://json-schema.org/draft-07/schema#","title":"Object Storage Container Data","type":"object","properties":{"CONTAINER":{"description":"Object storage container for the file","type":"string"},"NAME":{"description":"Name of the file inside the object storage bucket","type":"string"},"PROVIDER":{"description":"Object storage provider","type":"string"},"REGION":{"description":"Region for the object container specified in Container","type":"string"},"SIZE":{"description":"Size of the file in bytes","type":"integer"},"TIMESTAMP":{"description":"Unix timestamp showing when the file was last modified","type":"string"}}},"overwrite":{"description":"if a file with the same filename already exists, whether to overwrite the old file","type":"boolean","default":false}},"required":["objectData"],"additionalProperties":true}]}}},"required":["subtype","source","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"reduce unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["reduce"]},"mapFlowchartId":{"description":"corresponding map unit flowchart ID","type":"string"},"input":{"description":"input information for reduce unit","type":"array","items":{"type":"object","properties":{"operation":{"description":"reduce operation, e.g. aggregate","type":"string"},"arguments":{"description":"arguments which are passed to reduce operation function","type":"array","items":{"type":"string"}}},"required":["operation","arguments"]}}},"required":["mapFlowchartId","input"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"condition unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["condition"]},"input":{"description":"Input information for condition.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"statement":{"description":"Condition statement. e.g. 'abs(x-total_energy) < 1e-5'","type":"string"},"then":{"description":"Flowchart ID reference for `then` part of the condition.","type":"string"},"else":{"description":"Flowchart ID reference for `else` part of the condition.","type":"string"},"maxOccurrences":{"description":"Maximum occurrence of the condition, usable for loops.","type":"integer"},"throwException":{"description":"Throw exception on reaching to maximum occurence.","type":"boolean"}},"required":["input","statement","then","else","maxOccurrences"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assertion unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["assertion"]},"statement":{"type":"string","description":"The statement to be evaluated"},"errorMessage":{"type":"string","description":"The error message to be displayed if the assertion fails"}},"required":["name","statement"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}],"properties":{"type":{"enum":["execution"]},"application":{"$schema":"http://json-schema.org/draft-07/schema#","title":"application schema (base)","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}}]}],"properties":{"shortName":{"description":"The short name of the application. e.g. qe","type":"string"},"summary":{"description":"Application's short description.","type":"string"},"version":{"description":"Application version. e.g. 5.3.5","type":"string"},"build":{"description":"Application build. e.g. VTST","type":"string"},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"},"isLicensed":{"description":"Whether licensing is present","type":"boolean"}},"additionalProperties":true},"executable":{"$schema":"http://json-schema.org/draft-07/schema#","title":"executable schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"name":{"description":"The name of the executable. e.g. pw.x","type":"string"},"applicationId":{"description":"_ids of the application this executable belongs to","type":"array","items":{"type":"string"}},"hasAdvancedComputeOptions":{"description":"Whether advanced compute options are present","type":"boolean"}},"required":["name"]},"flavor":{"$schema":"http://json-schema.org/draft-07/schema#","title":"flavor schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]}],"properties":{"executableId":{"description":"_id of the executable this flavor belongs to","type":"string"},"executableName":{"description":"name of the executable this flavor belongs to","type":"string"},"applicationName":{"description":"name of the application this flavor belongs to","type":"string"},"input":{"title":"execution unit input schema","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"execution unit input id item schema for physics-based simulation engines","type":"object","properties":{"templateId":{"type":"string"},"templateName":{"type":"string"},"name":{"description":"name of the resulting input file, if different than template name","type":"string"}},"additionalProperties":false}}}},"input":{"description":"unit input (type to be specified by the application's execution unit)"}},"required":["input","application"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"assignment unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"scope schema","type":"object","properties":{"scope":{"type":"string"}}}],"properties":{"type":{"enum":["assignment"]},"input":{"description":"Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow unit input schema","type":"object","properties":{"scope":{"description":"Scope of the variable. e.g. 'global' or 'flowchart_id_2'","type":"string"},"name":{"description":"Name of the input data. e.g. total_energy","type":"string"}},"required":["scope","name"]}},"operand":{"description":"Name of the global variable. e.g. 'x'","type":"string"},"value":{"description":"Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)","oneOf":[{"type":"string"},{"type":"boolean"},{"type":"number"}]}},"required":["name","operand","value"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"processing unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["processing"]},"operation":{"description":"Contains information about the operation used.","type":"string"},"operationType":{"description":"Contains information about the specific type of the operation used.","type":"string"},"inputData":{"description":"unit input (type to be specified by the child units)"}},"required":["operation","operationType","inputData"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"map unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["map"]},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}},"required":["target"]}},"required":["input","workflowId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["subworkflow"]}}}],"discriminator":{"propertyName":"type"},"required":["type"]}}},"required":["units","subworkflows"]}]''') \ No newline at end of file diff --git a/src/py/mat3ra/esse/models/core/reusable/energy.py b/src/py/mat3ra/esse/models/core/reusable/energy.py index c41f33f31..7ed37c9d7 100644 --- a/src/py/mat3ra/esse/models/core/reusable/energy.py +++ b/src/py/mat3ra/esse/models/core/reusable/energy.py @@ -20,11 +20,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units22(Enum): +class Units122(Enum): eV_A_2 = "eV/A^2" class EnergySchema(BaseModel): name: str - units: Union[Units, Units22] + units: Union[Units, Units122] value: float diff --git a/src/py/mat3ra/esse/models/element.py b/src/py/mat3ra/esse/models/element.py index bed45a7b2..1dec48f1d 100644 --- a/src/py/mat3ra/esse/models/element.py +++ b/src/py/mat3ra/esse/models/element.py @@ -34,20 +34,20 @@ class AtomicRadius(BaseModel): value: float -class Name24(Enum): +class Name204(Enum): electronegativity = "electronegativity" class Electronegativity(BaseModel): - name: Optional[Name24] = None + name: Optional[Name204] = None value: float -class Name25(Enum): +class Name205(Enum): ionization_potential = "ionization_potential" -class Units20(Enum): +class Units120(Enum): kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -58,8 +58,8 @@ class Units20(Enum): class IonizationPotential(BaseModel): - name: Optional[Name25] = None - units: Optional[Units20] = None + name: Optional[Name205] = None + units: Optional[Units120] = None value: float diff --git a/src/py/mat3ra/esse/models/material/__init__.py b/src/py/mat3ra/esse/models/material/__init__.py index 05825b9e4..3556ab375 100644 --- a/src/py/mat3ra/esse/models/material/__init__.py +++ b/src/py/mat3ra/esse/models/material/__init__.py @@ -125,7 +125,7 @@ class Angle(Enum): radian = "radian" -class Units41(BaseModel): +class Units146(BaseModel): length: Optional[Length] = None angle: Optional[Angle] = None @@ -134,7 +134,7 @@ class LatticeSchema(BaseModel): name: Optional[Name] = None vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") type: LatticeTypeSchema = Field(..., title="lattice type schema") - units: Optional[Units41] = None + units: Optional[Units146] = None a: float """ length of the first lattice vector @@ -161,44 +161,44 @@ class LatticeSchema(BaseModel): """ -class Name47(Enum): +class Name236(Enum): volume = "volume" -class Units42(Enum): +class Units147(Enum): angstrom_3 = "angstrom^3" class VolumeSchema(BaseModel): name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units42] = None + units: Optional[Units147] = None value: float -class Name48(Enum): +class Name237(Enum): density = "density" -class Units43(Enum): +class Units148(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units43] = None + units: Optional[Units148] = None value: float -class Units44(Enum): +class Units149(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units44] = None + units: Optional[Units149] = None value: float -class Name49(Enum): +class Name238(Enum): symmetry = "symmetry" @@ -218,7 +218,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name50(Enum): +class Name239(Enum): elemental_ratio = "elemental_ratio" @@ -231,7 +231,7 @@ class ElementalRatio(BaseModel): """ -class Name51(Enum): +class Name240(Enum): p_norm = "p-norm" @@ -244,7 +244,7 @@ class PNorm(BaseModel): value: float -class Name52(Enum): +class Name241(Enum): inchi = "inchi" @@ -253,7 +253,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name53(Enum): +class Name242(Enum): inchi_key = "inchi_key" @@ -332,7 +332,7 @@ class FileSourceSchema(BaseModel): """ -class Name54(Enum): +class Name243(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -345,7 +345,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name54 + name: Name243 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/material/builders/__init__.py b/src/py/mat3ra/esse/models/material/builders/__init__.py new file mode 100644 index 000000000..ea61d81d8 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/__init__.py @@ -0,0 +1,5 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 + +from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/material/builders/base/__init__.py b/src/py/mat3ra/esse/models/material/builders/base/__init__.py new file mode 100644 index 000000000..ea61d81d8 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/base/__init__.py @@ -0,0 +1,5 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 + +from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/material/builders/base/selector_parameters.py b/src/py/mat3ra/esse/models/material/builders/base/selector_parameters.py new file mode 100644 index 000000000..f58f85cc8 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/base/selector_parameters.py @@ -0,0 +1,16 @@ +# generated by datamodel-codegen: +# filename: material/builders/base/selector_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Optional + +from pydantic import BaseModel, conint + + +class BaseSelectorParametersSchema(BaseModel): + default_index: Optional[conint(ge=0)] = 0 + """ + Default index for the selector + """ diff --git a/src/py/mat3ra/esse/models/material/builders/defects/__init__.py b/src/py/mat3ra/esse/models/material/builders/defects/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/defects/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/material/builders/defects/point_defect_builder_parameters.py b/src/py/mat3ra/esse/models/material/builders/defects/point_defect_builder_parameters.py new file mode 100644 index 000000000..bb785509c --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/defects/point_defect_builder_parameters.py @@ -0,0 +1,16 @@ +# generated by datamodel-codegen: +# filename: material/builders/defects/point_defect_builder_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Optional + +from pydantic import BaseModel + + +class PointDefectBuilderParametersSchema(BaseModel): + center_defect: Optional[bool] = False + """ + Whether to center the defect + """ diff --git a/src/py/mat3ra/esse/models/material/builders/defects/slab_defect_builder_parameters.py b/src/py/mat3ra/esse/models/material/builders/defects/slab_defect_builder_parameters.py new file mode 100644 index 000000000..0d659b396 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/defects/slab_defect_builder_parameters.py @@ -0,0 +1,20 @@ +# generated by datamodel-codegen: +# filename: material/builders/defects/slab_defect_builder_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Optional + +from pydantic import BaseModel, Field, confloat + + +class SlabDefectBuilderParametersSchema(BaseModel): + auto_add_vacuum: Optional[bool] = True + """ + Whether to automatically add vacuum + """ + vacuum_thickness: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Schema") + """ + Vacuum thickness in Angstroms + """ diff --git a/src/py/mat3ra/esse/models/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.py b/src/py/mat3ra/esse/models/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.py new file mode 100644 index 000000000..5c33fd963 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.py @@ -0,0 +1,32 @@ +# generated by datamodel-codegen: +# filename: material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Optional + +from pydantic import BaseModel + + +class VoronoiInterstitialPointDefectBuilderParametersSchema(BaseModel): + clustering_tol: Optional[float] = 0.5 + """ + Clustering tolerance for merging interstitial sites + """ + min_dist: Optional[float] = 0.9 + """ + Minimum distance between interstitial and nearest atom + """ + ltol: Optional[float] = 0.2 + """ + Tolerance for lattice matching + """ + stol: Optional[float] = 0.3 + """ + Tolerance for structure matching + """ + angle_tol: Optional[float] = 5 + """ + Angle tolerance for structure matching + """ diff --git a/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/__init__.py b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/simple/__init__.py b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/simple/__init__.py new file mode 100644 index 000000000..ea61d81d8 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/simple/__init__.py @@ -0,0 +1,5 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 + +from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/simple/builder_parameters.py b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/simple/builder_parameters.py new file mode 100644 index 000000000..d533cc37e --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/simple/builder_parameters.py @@ -0,0 +1,20 @@ +# generated by datamodel-codegen: +# filename: material/builders/multi_material/interfaces/simple/builder_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Optional + +from pydantic import BaseModel + + +class SimpleInterfaceBuilderParametersSchema(BaseModel): + scale_film: Optional[bool] = True + """ + Whether to scale the film to match the substrate + """ + create_slabs: Optional[bool] = True + """ + Whether to create slabs from the configurations or use the bulk + """ diff --git a/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/slab_grain_boundary_builder_parameters.py b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/slab_grain_boundary_builder_parameters.py new file mode 100644 index 000000000..3b444173e --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/slab_grain_boundary_builder_parameters.py @@ -0,0 +1,41 @@ +# generated by datamodel-codegen: +# filename: material/builders/multi_material/interfaces/slab_grain_boundary_builder_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Optional + +from pydantic import BaseModel, Field, conint + + +class ZSLStrainMatchingParametersSchema(BaseModel): + max_area: Optional[float] = 50 + """ + Maximum area for strain matching + """ + max_area_ratio_tol: Optional[float] = 0.09 + """ + Maximum area ratio tolerance + """ + max_length_tol: Optional[float] = 0.03 + """ + Maximum length tolerance + """ + max_angle_tol: Optional[float] = 0.01 + """ + Maximum angle tolerance + """ + + +class SlabGrainBoundaryBuilderParametersSchema(BaseModel): + strain_matching_parameters: Optional[ZSLStrainMatchingParametersSchema] = Field( + None, title="ZSL Strain Matching Parameters Schema" + ) + """ + Parameters for ZSL strain matching + """ + default_index: Optional[conint(ge=0)] = 0 + """ + Default index for the selector + """ diff --git a/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/__init__.py b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/builder_parameters.py b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/builder_parameters.py new file mode 100644 index 000000000..1d2210eae --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/builder_parameters.py @@ -0,0 +1,16 @@ +# generated by datamodel-codegen: +# filename: material/builders/multi_material/interfaces/strain_matching/builder_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Any, Dict, Optional + +from pydantic import BaseModel + + +class StrainMatchingInterfaceBuilderParametersSchema(BaseModel): + strain_matching_parameters: Optional[Dict[str, Any]] = None + """ + Parameters for strain matching + """ diff --git a/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.py b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.py new file mode 100644 index 000000000..4d6065eb6 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.py @@ -0,0 +1,37 @@ +# generated by datamodel-codegen: +# filename: material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Optional + +from pydantic import BaseModel, Field + + +class ZSLStrainMatchingParametersSchema(BaseModel): + max_area: Optional[float] = 50 + """ + Maximum area for strain matching + """ + max_area_ratio_tol: Optional[float] = 0.09 + """ + Maximum area ratio tolerance + """ + max_length_tol: Optional[float] = 0.03 + """ + Maximum length tolerance + """ + max_angle_tol: Optional[float] = 0.01 + """ + Maximum angle tolerance + """ + + +class ZSLStrainMatchingInterfaceBuilderParametersSchema(BaseModel): + strain_matching_parameters: Optional[ZSLStrainMatchingParametersSchema] = Field( + None, title="ZSL Strain Matching Parameters Schema" + ) + """ + Parameters for ZSL strain matching + """ diff --git a/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.py b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.py new file mode 100644 index 000000000..d25614de1 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.py @@ -0,0 +1,28 @@ +# generated by datamodel-codegen: +# filename: material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Optional + +from pydantic import BaseModel + + +class ZSLStrainMatchingParametersSchema(BaseModel): + max_area: Optional[float] = 50 + """ + Maximum area for strain matching + """ + max_area_ratio_tol: Optional[float] = 0.09 + """ + Maximum area ratio tolerance + """ + max_length_tol: Optional[float] = 0.03 + """ + Maximum length tolerance + """ + max_angle_tol: Optional[float] = 0.01 + """ + Maximum angle tolerance + """ diff --git a/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/surface_grain_boundary_builder_parameters.py b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/surface_grain_boundary_builder_parameters.py new file mode 100644 index 000000000..50418b651 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/surface_grain_boundary_builder_parameters.py @@ -0,0 +1,36 @@ +# generated by datamodel-codegen: +# filename: material/builders/multi_material/interfaces/surface_grain_boundary_builder_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Optional + +from pydantic import BaseModel + + +class SurfaceGrainBoundaryBuilderParametersSchema(BaseModel): + edge_inclusion_tolerance: Optional[float] = 1 + """ + The tolerance to include atoms on the edge of each phase, in angstroms + """ + distance_tolerance: Optional[float] = 1 + """ + The distance tolerance to remove atoms that are too close, in angstroms + """ + max_supercell_matrix_int: Optional[int] = None + """ + The maximum integer for the transformation matrices. If not provided, it will be determined based on the target angle and the lattice vectors automatically. + """ + limit_max_int: Optional[int] = 42 + """ + The limit for the maximum integer for the transformation matrices when searching + """ + angle_tolerance: Optional[float] = 0.1 + """ + The tolerance for the angle between the commensurate lattices and the target angle, in degrees. + """ + return_first_match: Optional[bool] = False + """ + Whether to return the first match or all matches. + """ diff --git a/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/twisted/__init__.py b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/twisted/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/twisted/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.py b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.py new file mode 100644 index 000000000..bb2163aa0 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.py @@ -0,0 +1,28 @@ +# generated by datamodel-codegen: +# filename: material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Optional + +from pydantic import BaseModel + + +class CommensurateLatticeTwistedInterfaceBuilderParametersSchema(BaseModel): + max_supercell_matrix_int: Optional[int] = None + """ + The maximum integer for the transformation matrices. If not provided, it will be determined based on the target angle and the lattice vectors automatically. + """ + limit_max_int: Optional[int] = 42 + """ + The limit for the maximum integer for the transformation matrices when searching + """ + angle_tolerance: Optional[float] = 0.1 + """ + The tolerance for the angle between the commensurate lattices and the target angle, in degrees. + """ + return_first_match: Optional[bool] = False + """ + Whether to return the first match or all matches. + """ diff --git a/src/py/mat3ra/esse/models/material/builders/passivation/coordination_based/__init__.py b/src/py/mat3ra/esse/models/material/builders/passivation/coordination_based/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/passivation/coordination_based/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/material/builders/passivation/coordination_based/builder_parameters.py b/src/py/mat3ra/esse/models/material/builders/passivation/coordination_based/builder_parameters.py new file mode 100644 index 000000000..cacbb7074 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/passivation/coordination_based/builder_parameters.py @@ -0,0 +1,32 @@ +# generated by datamodel-codegen: +# filename: material/builders/passivation/coordination_based/builder_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Optional + +from pydantic import BaseModel + + +class CoordinationBasedPassivationBuilderParametersSchema(BaseModel): + coordination_threshold: Optional[int] = 3 + """ + The coordination number threshold for an atom to be considered undercoordinated + """ + bonds_to_passivate: Optional[int] = 1 + """ + The maximum number of bonds to passivate for each undercoordinated atom + """ + symmetry_tolerance: Optional[float] = 0.1 + """ + The tolerance for symmetry comparison of vectors for bonds + """ + shadowing_radius: Optional[float] = 2.5 + """ + Radius around each surface atom to exclude underlying atoms from passivation + """ + depth: Optional[float] = 5 + """ + Depth from the topmost (or bottommost) atom into the material to consider for passivation, accounting for features like islands, adatoms, and terraces + """ diff --git a/src/py/mat3ra/esse/models/material/builders/passivation/surface/__init__.py b/src/py/mat3ra/esse/models/material/builders/passivation/surface/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/passivation/surface/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/material/builders/passivation/surface/builder_parameters.py b/src/py/mat3ra/esse/models/material/builders/passivation/surface/builder_parameters.py new file mode 100644 index 000000000..48c0977fe --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/passivation/surface/builder_parameters.py @@ -0,0 +1,20 @@ +# generated by datamodel-codegen: +# filename: material/builders/passivation/surface/builder_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Optional + +from pydantic import BaseModel + + +class SurfacePassivationBuilderParametersSchema(BaseModel): + shadowing_radius: Optional[float] = 2.5 + """ + Radius around each surface atom to exclude underlying atoms from passivation + """ + depth: Optional[float] = 5 + """ + Depth from the topmost (or bottommost) atom into the material to consider for passivation, accounting for features like islands, adatoms, and terraces + """ diff --git a/src/py/mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/__init__.py b/src/py/mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/__init__.py new file mode 100644 index 000000000..074bbb9d0 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/__init__.py @@ -0,0 +1,3 @@ +# generated by datamodel-codegen: +# filename: schema +# version: 0.25.5 diff --git a/src/py/mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.py b/src/py/mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.py new file mode 100644 index 000000000..7b4ec3f26 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.py @@ -0,0 +1,28 @@ +# generated by datamodel-codegen: +# filename: material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Optional, Union + +from pydantic import BaseModel, confloat, conint + + +class PymatgenSlabGeneratorParametersSchema(BaseModel): + min_vacuum_size: Optional[Union[conint(ge=0), confloat(ge=0.0)]] = 1 + """ + Minimum size of the vacuum in layers or angstroms + """ + in_unit_planes: Optional[bool] = True + """ + Whether to cleave in unit planes + """ + reorient_lattice: Optional[bool] = True + """ + Whether to reorient the lattice + """ + symmetrize: Optional[bool] = True + """ + Whether to symmetrize the slab + """ diff --git a/src/py/mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py b/src/py/mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py new file mode 100644 index 000000000..b5d2f0df9 --- /dev/null +++ b/src/py/mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py @@ -0,0 +1,27 @@ +# generated by datamodel-codegen: +# filename: material/builders/single_material/two_dimensional/slab/selector_parameters.json +# version: 0.25.5 + +from __future__ import annotations + +from typing import Optional + +from pydantic import BaseModel, Field + + +class TerminationSchema(BaseModel): + chemical_elements: str = Field(..., title="Chemical Elements") + """ + Chemical elements at the termination + """ + space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label") + """ + Space group symmetry designation for the termination + """ + + +class SlabSelectorParametersSchema(BaseModel): + termination: Optional[TerminationSchema] = Field(None, title="Termination Schema") + """ + Defines a specific termination of a slab + """ diff --git a/src/py/mat3ra/esse/models/materials_category/defects/base_defect_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/base_defect_configuration.py index 71643580f..1eff187df 100644 --- a/src/py/mat3ra/esse/models/materials_category/defects/base_defect_configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defects/base_defect_configuration.py @@ -420,5 +420,5 @@ class MaterialSchema(BaseModel): metadata: Optional[Dict[str, Any]] = None -class BaseDefectConfiguration(BaseModel): +class BaseDefectConfigurationSchema(BaseModel): crystal: MaterialSchema = Field(..., title="material schema") diff --git a/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/island_slab_defect_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/island_slab_defect_configuration.py index 906b4645e..ab986f7b8 100644 --- a/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/island_slab_defect_configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/island_slab_defect_configuration.py @@ -467,7 +467,7 @@ class MaterialSchema(BaseModel): metadata: Optional[Dict[str, Any]] = None -class IslandSlabDefectConfiguration(BaseModel): +class IslandSlabDefectConfigurationSchema(BaseModel): defect_type: Literal["island"] = "island" condition: Optional[Condition] = None """ diff --git a/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.py index 8167c816f..eb94a3a1f 100644 --- a/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/surface_grain_boundary_configuration.py @@ -11,7 +11,7 @@ from typing_extensions import Literal -class SupercellMatrix2DItem(RootModel[List[Any]]): +class SupercellMatrix2DSchemaItem(RootModel[List[Any]]): root: List[Any] @@ -716,16 +716,16 @@ class MaterialSchema30(BaseModel): metadata: Optional[Dict[str, Any]] = None -class SurfaceGrainBoundaryConfiguration(BaseModel): +class SurfaceGrainBoundaryConfigurationSchema(BaseModel): gap: Optional[float] = 0 """ The gap between the two phases """ - xy_supercell_matrix: Optional[List[SupercellMatrix2DItem]] = Field( - default_factory=lambda: [SupercellMatrix2DItem.model_validate(v) for v in [[1, 0], [0, 1]]], + xy_supercell_matrix: Optional[List[SupercellMatrix2DSchemaItem]] = Field( + default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]], max_length=2, min_length=2, - title="Supercell Matrix 2D", + title="Supercell Matrix 2D Schema", ) """ Supercell matrix for xy plane transformations @@ -740,7 +740,7 @@ class SurfaceGrainBoundaryConfiguration(BaseModel): """ Vertical distance between layers in Angstroms """ - vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum") + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Schema") """ Vacuum thickness in Angstroms """ diff --git a/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.py index 207318889..468aeaef6 100644 --- a/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defects/one_dimensional/terrace_slab_defect_configuration.py @@ -420,7 +420,7 @@ class MaterialSchema(BaseModel): metadata: Optional[Dict[str, Any]] = None -class TerraceSlabDefectConfiguration(BaseModel): +class TerraceSlabDefectConfigurationSchema(BaseModel): defect_type: Literal["terrace"] = "terrace" cut_direction: Optional[List[int]] = Field([1, 0, 0], max_length=3, min_length=3) """ diff --git a/src/py/mat3ra/esse/models/materials_category/defects/slab_defect_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/slab_defect_configuration.py index 8a5edc8a5..1ed627b5d 100644 --- a/src/py/mat3ra/esse/models/materials_category/defects/slab_defect_configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defects/slab_defect_configuration.py @@ -420,7 +420,7 @@ class MaterialSchema(BaseModel): metadata: Optional[Dict[str, Any]] = None -class SlabDefectConfiguration(BaseModel): +class SlabDefectConfigurationSchema(BaseModel): number_of_added_layers: Optional[Union[conint(ge=0), confloat(ge=0.0)]] = 1 """ Number of layers to add to the slab diff --git a/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/passivation_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/passivation_configuration.py index dbd0a75d9..144817ee3 100644 --- a/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/passivation_configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/passivation_configuration.py @@ -426,7 +426,7 @@ class Surface(Enum): both = "both" -class PassivationConfiguration(BaseModel): +class PassivationConfigurationSchema(BaseModel): slab: MaterialSchema = Field(..., title="material schema") passivant: Optional[str] = "H" """ diff --git a/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.py index 171475b51..373357f5e 100644 --- a/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defects/two_dimensional/slab_grain_boundary_configuration.py @@ -420,29 +420,29 @@ class MaterialSchema(BaseModel): metadata: Optional[Dict[str, Any]] = None -class SupercellMatrix2DItem(RootModel[List[Any]]): +class SupercellMatrix2DSchemaItem(RootModel[List[Any]]): root: List[Any] -class SlabConfiguration(BaseModel): +class SlabConfigurationSchema(BaseModel): bulk: MaterialSchema = Field(..., title="material schema") - miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices") + miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices Schema") """ Miller indices for crystallographic plane designation """ - thickness: Optional[conint(ge=1)] = Field(1, title="Thickness") + thickness: Optional[conint(ge=1)] = Field(1, title="Thickness Schema") """ Number of atomic layers in a structural component """ - vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum") + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Schema") """ Vacuum thickness in Angstroms """ - xy_supercell_matrix: Optional[List[SupercellMatrix2DItem]] = Field( - default_factory=lambda: [SupercellMatrix2DItem.model_validate(v) for v in [[1, 0], [0, 1]]], + xy_supercell_matrix: Optional[List[SupercellMatrix2DSchemaItem]] = Field( + default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]], max_length=2, min_length=2, - title="Supercell Matrix 2D", + title="Supercell Matrix 2D Schema", ) """ Supercell matrix for xy plane transformations @@ -753,25 +753,25 @@ class MaterialSchema26(BaseModel): metadata: Optional[Dict[str, Any]] = None -class SlabConfiguration4(BaseModel): +class SlabConfigurationSchema4(BaseModel): bulk: MaterialSchema26 = Field(..., title="material schema") - miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices") + miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices Schema") """ Miller indices for crystallographic plane designation """ - thickness: Optional[conint(ge=1)] = Field(1, title="Thickness") + thickness: Optional[conint(ge=1)] = Field(1, title="Thickness Schema") """ Number of atomic layers in a structural component """ - vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum") + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Schema") """ Vacuum thickness in Angstroms """ - xy_supercell_matrix: Optional[List[SupercellMatrix2DItem]] = Field( - default_factory=lambda: [SupercellMatrix2DItem.model_validate(v) for v in [[1, 0], [0, 1]]], + xy_supercell_matrix: Optional[List[SupercellMatrix2DSchemaItem]] = Field( + default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]], max_length=2, min_length=2, - title="Supercell Matrix 2D", + title="Supercell Matrix 2D Schema", ) """ Supercell matrix for xy plane transformations @@ -790,7 +790,7 @@ class SlabConfiguration4(BaseModel): """ -class Termination(BaseModel): +class TerminationSchema(BaseModel): chemical_elements: str = Field(..., title="Chemical Elements") """ Chemical elements at the termination @@ -1093,25 +1093,25 @@ class MaterialSchema27(BaseModel): metadata: Optional[Dict[str, Any]] = None -class SlabConfiguration5(BaseModel): +class SlabConfigurationSchema5(BaseModel): bulk: MaterialSchema27 = Field(..., title="material schema") - miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices") + miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices Schema") """ Miller indices for crystallographic plane designation """ - thickness: Optional[conint(ge=1)] = Field(1, title="Thickness") + thickness: Optional[conint(ge=1)] = Field(1, title="Thickness Schema") """ Number of atomic layers in a structural component """ - vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum") + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Schema") """ Vacuum thickness in Angstroms """ - xy_supercell_matrix: Optional[List[SupercellMatrix2DItem]] = Field( - default_factory=lambda: [SupercellMatrix2DItem.model_validate(v) for v in [[1, 0], [0, 1]]], + xy_supercell_matrix: Optional[List[SupercellMatrix2DSchemaItem]] = Field( + default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]], max_length=2, min_length=2, - title="Supercell Matrix 2D", + title="Supercell Matrix 2D Schema", ) """ Supercell matrix for xy plane transformations @@ -1130,20 +1130,20 @@ class SlabConfiguration5(BaseModel): """ -class SlabGrainBoundaryConfiguration(BaseModel): - phase_1_configuration: SlabConfiguration = Field(..., title="SlabConfiguration") +class SlabGrainBoundaryConfigurationSchema(BaseModel): + phase_1_configuration: SlabConfigurationSchema = Field(..., title="SlabConfiguration Schema") """ Configuration for creating a slab from a bulk material """ - phase_2_configuration: SlabConfiguration4 = Field(..., title="SlabConfiguration") + phase_2_configuration: SlabConfigurationSchema4 = Field(..., title="SlabConfiguration Schema") """ Configuration for creating a slab from a bulk material """ - phase_1_termination: Termination = Field(..., title="Termination") + phase_1_termination: TerminationSchema = Field(..., title="Termination Schema") """ Defines a specific termination of a slab """ - phase_2_termination: Termination = Field(..., title="Termination") + phase_2_termination: TerminationSchema = Field(..., title="Termination Schema") """ Defines a specific termination of a slab """ @@ -1151,11 +1151,11 @@ class SlabGrainBoundaryConfiguration(BaseModel): """ The gap between the two phases, in Angstroms """ - slab_configuration: SlabConfiguration5 = Field(..., title="SlabConfiguration") + slab_configuration: SlabConfigurationSchema5 = Field(..., title="SlabConfiguration Schema") """ Configuration for creating a slab from a bulk material """ - slab_termination: Optional[Termination] = Field(None, title="Termination") + slab_termination: Optional[TerminationSchema] = Field(None, title="Termination Schema") """ Defines a specific termination of a slab """ diff --git a/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom_configuration.py index 3d17d370a..16c727151 100644 --- a/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom_configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom_configuration.py @@ -420,7 +420,7 @@ class MaterialSchema(BaseModel): metadata: Optional[Dict[str, Any]] = None -class AdatomConfiguration(BaseModel): +class AdatomConfigurationSchema(BaseModel): defect_type: Literal["adatom"] = "adatom" position_on_surface: List[float] = Field(..., max_length=2, min_length=2) """ diff --git a/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair_configuration.py index 241712332..779ceeb24 100644 --- a/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair_configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair_configuration.py @@ -439,7 +439,7 @@ class MaterialSchema(BaseModel): metadata: Optional[Dict[str, Any]] = None -class PointDefectConfiguration(BaseModel): +class PointDefectConfigurationSchema(BaseModel): defect_type: DefectType1 coordinate: List[float] = Field(..., max_length=3, min_length=3) """ @@ -749,7 +749,7 @@ class MaterialSchema16(BaseModel): metadata: Optional[Dict[str, Any]] = None -class AdatomConfiguration(BaseModel): +class AdatomConfigurationSchema(BaseModel): defect_type: Literal["adatom"] = "adatom" position_on_surface: List[float] = Field(..., max_length=2, min_length=2) """ @@ -1058,7 +1058,7 @@ class MaterialSchema17(BaseModel): metadata: Optional[Dict[str, Any]] = None -class PointDefectConfiguration1(BaseModel): +class PointDefectConfigurationSchema1(BaseModel): defect_type: DefectType1 coordinate: List[float] = Field(..., max_length=3, min_length=3) """ @@ -1368,7 +1368,7 @@ class MaterialSchema18(BaseModel): metadata: Optional[Dict[str, Any]] = None -class AdatomConfiguration2(BaseModel): +class AdatomConfigurationSchema2(BaseModel): defect_type: Literal["adatom"] = "adatom" position_on_surface: List[float] = Field(..., max_length=2, min_length=2) """ @@ -1677,13 +1677,13 @@ class MaterialSchema19(BaseModel): metadata: Optional[Dict[str, Any]] = None -class PointDefectPairConfiguration(BaseModel): +class PointDefectPairConfigurationSchema(BaseModel): defect_type: Optional[DefectType] = None - primary_defect_configuration: Union[PointDefectConfiguration, AdatomConfiguration] + primary_defect_configuration: Union[PointDefectConfigurationSchema, AdatomConfigurationSchema] """ Configuration for the first defect """ - secondary_defect_configuration: Union[PointDefectConfiguration1, AdatomConfiguration2] + secondary_defect_configuration: Union[PointDefectConfigurationSchema1, AdatomConfigurationSchema2] """ Configuration for the second defect """ diff --git a/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/point_defect_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/point_defect_configuration.py index 57c7c0a35..3c8e31772 100644 --- a/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/point_defect_configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/point_defect_configuration.py @@ -435,7 +435,7 @@ class MaterialSchema(BaseModel): metadata: Optional[Dict[str, Any]] = None -class PointDefectConfiguration(BaseModel): +class PointDefectConfigurationSchema(BaseModel): defect_type: DefectType coordinate: List[float] = Field(..., max_length=3, min_length=3) """ diff --git a/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/slab_point_defect_configuration.py b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/slab_point_defect_configuration.py index 56e5aac21..5a8f3e756 100644 --- a/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/slab_point_defect_configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/defects/zero_dimensional/slab_point_defect_configuration.py @@ -435,7 +435,7 @@ class PlacementMethod(Enum): voronoi_site = "voronoi_site" -class SlabPointDefectConfiguration(BaseModel): +class SlabPointDefectConfigurationSchema(BaseModel): position_on_surface: List[float] = Field(..., max_length=2, min_length=2) """ Position on the slab surface in 2D crystal coordinates diff --git a/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py b/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py index 42e8206f7..be7d86348 100644 --- a/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py @@ -420,29 +420,29 @@ class MaterialSchema(BaseModel): metadata: Optional[Dict[str, Any]] = None -class SupercellMatrix2DItem(RootModel[List[Any]]): +class SupercellMatrix2DSchemaItem(RootModel[List[Any]]): root: List[Any] -class SlabConfiguration(BaseModel): +class SlabConfigurationSchema(BaseModel): bulk: MaterialSchema = Field(..., title="material schema") - miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices") + miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices Schema") """ Miller indices for crystallographic plane designation """ - thickness: Optional[conint(ge=1)] = Field(1, title="Thickness") + thickness: Optional[conint(ge=1)] = Field(1, title="Thickness Schema") """ Number of atomic layers in a structural component """ - vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum") + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Schema") """ Vacuum thickness in Angstroms """ - xy_supercell_matrix: Optional[List[SupercellMatrix2DItem]] = Field( - default_factory=lambda: [SupercellMatrix2DItem.model_validate(v) for v in [[1, 0], [0, 1]]], + xy_supercell_matrix: Optional[List[SupercellMatrix2DSchemaItem]] = Field( + default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]], max_length=2, min_length=2, - title="Supercell Matrix 2D", + title="Supercell Matrix 2D Schema", ) """ Supercell matrix for xy plane transformations @@ -753,25 +753,25 @@ class MaterialSchema4(BaseModel): metadata: Optional[Dict[str, Any]] = None -class SlabConfiguration1(BaseModel): +class SlabConfigurationSchema1(BaseModel): bulk: MaterialSchema4 = Field(..., title="material schema") - miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices") + miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices Schema") """ Miller indices for crystallographic plane designation """ - thickness: Optional[conint(ge=1)] = Field(1, title="Thickness") + thickness: Optional[conint(ge=1)] = Field(1, title="Thickness Schema") """ Number of atomic layers in a structural component """ - vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum") + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Schema") """ Vacuum thickness in Angstroms """ - xy_supercell_matrix: Optional[List[SupercellMatrix2DItem]] = Field( - default_factory=lambda: [SupercellMatrix2DItem.model_validate(v) for v in [[1, 0], [0, 1]]], + xy_supercell_matrix: Optional[List[SupercellMatrix2DSchemaItem]] = Field( + default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]], max_length=2, min_length=2, - title="Supercell Matrix 2D", + title="Supercell Matrix 2D Schema", ) """ Supercell matrix for xy plane transformations @@ -790,7 +790,7 @@ class SlabConfiguration1(BaseModel): """ -class Termination(BaseModel): +class TerminationSchema(BaseModel): chemical_elements: str = Field(..., title="Chemical Elements") """ Chemical elements at the termination @@ -801,20 +801,20 @@ class Termination(BaseModel): """ -class InterfaceConfiguration(BaseModel): - film_configuration: SlabConfiguration = Field(..., title="SlabConfiguration") +class InterfaceConfigurationSchema(BaseModel): + film_configuration: SlabConfigurationSchema = Field(..., title="SlabConfiguration Schema") """ Configuration for creating a slab from a bulk material """ - substrate_configuration: SlabConfiguration1 = Field(..., title="SlabConfiguration") + substrate_configuration: SlabConfigurationSchema1 = Field(..., title="SlabConfiguration Schema") """ Configuration for creating a slab from a bulk material """ - film_termination: Termination = Field(..., title="Termination") + film_termination: TerminationSchema = Field(..., title="Termination Schema") """ Defines a specific termination of a slab """ - substrate_termination: Termination = Field(..., title="Termination") + substrate_termination: TerminationSchema = Field(..., title="Termination Schema") """ Defines a specific termination of a slab """ @@ -822,7 +822,7 @@ class InterfaceConfiguration(BaseModel): """ The distance between the film and substrate in Angstroms """ - vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum") + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Schema") """ Vacuum thickness in Angstroms """ diff --git a/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/nanoribbon/configuration.py b/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/nanoribbon/configuration.py new file mode 100644 index 000000000..421023eac --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/nanoribbon/configuration.py @@ -0,0 +1,745 @@ +# generated by datamodel-codegen: +# filename: materials_category/multi_material/interfaces/nanoribbon/configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat, conint +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units36(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units36] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name54(Enum): + volume = "volume" + + +class Units37(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units37] = None + value: float + + +class Name55(Enum): + density = "density" + + +class Units38(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units38] = None + value: float + + +class Units39(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units39] = None + value: float + + +class Name56(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name57(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name58(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name59(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name60(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name61(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name61 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class BondsSchemaItem8(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema7(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem8]] = Field(None, title="bonds schema") + + +class Name62(Enum): + lattice = "lattice" + + +class Units40(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit6(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units40] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class Units41(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema6(BaseModel): + name: Optional[Name62] = None + vectors: Optional[LatticeExplicitUnit6] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units41] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name63(Enum): + volume = "volume" + + +class Units42(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema6(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units42] = None + value: float + + +class Name64(Enum): + density = "density" + + +class Units43(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema6(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units43] = None + value: float + + +class Units44(Enum): + angstrom = "angstrom" + + +class ScalarSchema7(BaseModel): + units: Optional[Units44] = None + value: float + + +class Name65(Enum): + symmetry = "symmetry" + + +class SymmetrySchema6(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema7] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name66(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio6(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name67(Enum): + p_norm = "p-norm" + + +class PNorm6(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name68(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema6(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name69(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema6(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema6( + RootModel[ + Union[ + VolumeSchema6, + DensitySchema6, + SymmetrySchema6, + ElementalRatio6, + PNorm6, + InChIRepresentationSchema6, + InChIKeyRepresentationSchema6, + ] + ] +): + root: Union[ + VolumeSchema6, + DensitySchema6, + SymmetrySchema6, + ElementalRatio6, + PNorm6, + InChIRepresentationSchema6, + InChIKeyRepresentationSchema6, + ] = Field(..., discriminator="name") + + +class Name70(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class MaterialConsistencyCheckSchema6(BaseModel): + name: Name70 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema6(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema7 = Field(..., title="basis schema") + lattice: LatticeSchema6 = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema6]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema6]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class NanoRibbonTwistedInterfaceConfigurationSchema(BaseModel): + ribbon_width: Optional[conint(ge=1)] = 1 + """ + Width of the nanoribbon in unit cells + """ + ribbon_length: Optional[conint(ge=1)] = 1 + """ + Length of the nanoribbon in unit cells + """ + vacuum_x: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Schema") + """ + Vacuum thickness in Angstroms + """ + vacuum_y: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Schema") + """ + Vacuum thickness in Angstroms + """ + film: MaterialSchema = Field(..., title="material schema") + substrate: Optional[MaterialSchema6] = Field(None, title="material schema") + twist_angle: Optional[float] = 0 + """ + Twist angle in degrees + """ + distance_z: Optional[confloat(ge=0.0)] = 3 + """ + Vertical distance between layers in Angstroms + """ + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Schema") + """ + Vacuum thickness in Angstroms + """ diff --git a/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/twisted/configuration.py b/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/twisted/configuration.py new file mode 100644 index 000000000..e92a541a4 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/multi_material/interfaces/twisted/configuration.py @@ -0,0 +1,729 @@ +# generated by datamodel-codegen: +# filename: materials_category/multi_material/interfaces/twisted/configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units46(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units46] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name72(Enum): + volume = "volume" + + +class Units47(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units47] = None + value: float + + +class Name73(Enum): + density = "density" + + +class Units48(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units48] = None + value: float + + +class Units49(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units49] = None + value: float + + +class Name74(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name75(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name76(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name77(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name78(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name79(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name79 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class BondsSchemaItem10(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema9(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem10]] = Field(None, title="bonds schema") + + +class Name80(Enum): + lattice = "lattice" + + +class Units50(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit8(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units50] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class Units51(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema8(BaseModel): + name: Optional[Name80] = None + vectors: Optional[LatticeExplicitUnit8] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units51] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name81(Enum): + volume = "volume" + + +class Units52(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema8(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units52] = None + value: float + + +class Name82(Enum): + density = "density" + + +class Units53(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema8(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units53] = None + value: float + + +class Units54(Enum): + angstrom = "angstrom" + + +class ScalarSchema9(BaseModel): + units: Optional[Units54] = None + value: float + + +class Name83(Enum): + symmetry = "symmetry" + + +class SymmetrySchema8(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema9] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name84(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio8(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name85(Enum): + p_norm = "p-norm" + + +class PNorm8(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name86(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema8(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name87(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema8(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema8( + RootModel[ + Union[ + VolumeSchema8, + DensitySchema8, + SymmetrySchema8, + ElementalRatio8, + PNorm8, + InChIRepresentationSchema8, + InChIKeyRepresentationSchema8, + ] + ] +): + root: Union[ + VolumeSchema8, + DensitySchema8, + SymmetrySchema8, + ElementalRatio8, + PNorm8, + InChIRepresentationSchema8, + InChIKeyRepresentationSchema8, + ] = Field(..., discriminator="name") + + +class Name88(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class MaterialConsistencyCheckSchema8(BaseModel): + name: Name88 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema8(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema9 = Field(..., title="basis schema") + lattice: LatticeSchema8 = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema8]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema8]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class TwistedInterfaceConfigurationSchema(BaseModel): + film: MaterialSchema = Field(..., title="material schema") + substrate: Optional[MaterialSchema8] = Field(None, title="material schema") + twist_angle: Optional[float] = 0 + """ + Twist angle in degrees + """ + distance_z: Optional[confloat(ge=0.0)] = 3 + """ + Vertical distance between layers in Angstroms + """ + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Schema") + """ + Vacuum thickness in Angstroms + """ diff --git a/src/py/mat3ra/esse/models/materials_category/perturbation/configuration.py b/src/py/mat3ra/esse/models/materials_category/perturbation/configuration.py index b0157f8ea..68cab99d7 100644 --- a/src/py/mat3ra/esse/models/materials_category/perturbation/configuration.py +++ b/src/py/mat3ra/esse/models/materials_category/perturbation/configuration.py @@ -472,7 +472,7 @@ class SineWavePerturbationFunctionHolder(BaseModel): """ -class PerturbationConfiguration(BaseModel): +class PerturbationConfigurationSchema(BaseModel): material: MaterialSchema = Field(..., title="material schema") perturbation_function: Union[PerturbationFunctionHolder, SineWavePerturbationFunctionHolder] """ diff --git a/src/py/mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py b/src/py/mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py new file mode 100644 index 000000000..6cb2ae58c --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py @@ -0,0 +1,461 @@ +# generated by datamodel-codegen: +# filename: materials_category/single_material/two_dimensional/slab/configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat, conint +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units81(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units81] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name135(Enum): + volume = "volume" + + +class Units82(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units82] = None + value: float + + +class Name136(Enum): + density = "density" + + +class Units83(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units83] = None + value: float + + +class Units84(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units84] = None + value: float + + +class Name137(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name138(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name139(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name140(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name141(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name142(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name142 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class SupercellMatrix2DSchemaItem(RootModel[List[Any]]): + root: List[Any] + + +class SlabConfigurationSchema(BaseModel): + bulk: MaterialSchema = Field(..., title="material schema") + miller_indices: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices Schema") + """ + Miller indices for crystallographic plane designation + """ + thickness: Optional[conint(ge=1)] = Field(1, title="Thickness Schema") + """ + Number of atomic layers in a structural component + """ + vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Schema") + """ + Vacuum thickness in Angstroms + """ + xy_supercell_matrix: Optional[List[SupercellMatrix2DSchemaItem]] = Field( + default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]], + max_length=2, + min_length=2, + title="Supercell Matrix 2D Schema", + ) + """ + Supercell matrix for xy plane transformations + """ + use_conventional_cell: Optional[bool] = Field(True, title="Use Conventional Cell") + """ + Whether to use conventional cell + """ + use_orthogonal_z: Optional[bool] = Field(False, title="Use Orthogonal Z") + """ + Whether to make z-axis orthogonal + """ + make_primitive: Optional[bool] = Field(False, title="Make Primitive") + """ + Whether to make the slab primitive + """ diff --git a/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.py b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.py new file mode 100644 index 000000000..187a90e0b --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.py @@ -0,0 +1,447 @@ +# generated by datamodel-codegen: +# filename: materials_category/single_material/zero_dimensional/nanoparticle/ase_based/configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat +from typing_extensions import Literal + + +class Shape(Enum): + icosahedron = "icosahedron" + octahedron = "octahedron" + decahedron = "decahedron" + simple_cubic = "simple_cubic" + face_centered_cubic = "face_centered_cubic" + body_centered_cubic = "body_centered_cubic" + hexagonal_closed_packed = "hexagonal_closed_packed" + wulff_construction = "wulff_construction" + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units66(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units66] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name108(Enum): + volume = "volume" + + +class Units67(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units67] = None + value: float + + +class Name109(Enum): + density = "density" + + +class Units68(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units68] = None + value: float + + +class Units69(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units69] = None + value: float + + +class Name110(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name111(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name112(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name113(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name114(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name115(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name115 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class ASEBasedNanoparticleConfigurationSchema(BaseModel): + shape: Shape + """ + Enum for supported nanoparticle shapes + """ + parameters: Optional[Dict[str, Any]] = None + """ + Shape-specific parameters to pass to the ASE constructor + """ + material: MaterialSchema = Field(..., title="material schema") + vacuum_padding: Optional[confloat(ge=0.0)] = 10 + """ + Vacuum padding around the nanoparticle in Angstroms + """ diff --git a/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.py b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.py new file mode 100644 index 000000000..d123a5e57 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.py @@ -0,0 +1,428 @@ +# generated by datamodel-codegen: +# filename: materials_category/single_material/zero_dimensional/nanoparticle/base_configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units15(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units15] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name17(Enum): + volume = "volume" + + +class Units16(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units16] = None + value: float + + +class Name18(Enum): + density = "density" + + +class Units17(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units17] = None + value: float + + +class Units18(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units18] = None + value: float + + +class Name19(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name20(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name21(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name22(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name23(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name24(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name24 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class BaseNanoparticleConfigurationSchema(BaseModel): + material: MaterialSchema = Field(..., title="material schema") + vacuum_padding: Optional[confloat(ge=0.0)] = 10 + """ + Vacuum padding around the nanoparticle in Angstroms + """ diff --git a/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.py b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.py new file mode 100644 index 000000000..5036fe6ff --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.py @@ -0,0 +1,436 @@ +# generated by datamodel-codegen: +# filename: materials_category/single_material/zero_dimensional/nanoparticle/slab_based/configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat, conint +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units61(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units61] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name99(Enum): + volume = "volume" + + +class Units62(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units62] = None + value: float + + +class Name100(Enum): + density = "density" + + +class Units63(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units63] = None + value: float + + +class Units64(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units64] = None + value: float + + +class Name101(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name102(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name103(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name104(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name105(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name106(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name106 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class SlabBasedNanoparticleConfigurationSchema(BaseModel): + supercell_size: Optional[conint(ge=1)] = 1 + """ + Size of the supercell in the xy-plane + """ + orientation_z: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices Schema") + """ + Miller indices for crystallographic plane designation + """ + material: MaterialSchema = Field(..., title="material schema") + vacuum_padding: Optional[confloat(ge=0.0)] = 10 + """ + Vacuum padding around the nanoparticle in Angstroms + """ diff --git a/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.py b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.py new file mode 100644 index 000000000..da7d342a0 --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.py @@ -0,0 +1,440 @@ +# generated by datamodel-codegen: +# filename: materials_category/single_material/zero_dimensional/nanoparticle/sphere_based/configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat, conint +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units71(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units71] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name117(Enum): + volume = "volume" + + +class Units72(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units72] = None + value: float + + +class Name118(Enum): + density = "density" + + +class Units73(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units73] = None + value: float + + +class Units74(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units74] = None + value: float + + +class Name119(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name120(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name121(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name122(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name123(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name124(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name124 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class SphereSlabBasedNanoparticleConfigurationSchema(BaseModel): + radius: Optional[confloat(ge=0.0)] = 5 + """ + Radius of the spherical nanoparticle in Angstroms + """ + supercell_size: Optional[conint(ge=1)] = 1 + """ + Size of the supercell in the xy-plane + """ + orientation_z: Optional[Union[List[float], List[bool]]] = Field([0, 0, 1], title="Miller Indices Schema") + """ + Miller indices for crystallographic plane designation + """ + material: MaterialSchema = Field(..., title="material schema") + vacuum_padding: Optional[confloat(ge=0.0)] = 10 + """ + Vacuum padding around the nanoparticle in Angstroms + """ diff --git a/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoribbon/configuration.py b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoribbon/configuration.py new file mode 100644 index 000000000..2d4433d1b --- /dev/null +++ b/src/py/mat3ra/esse/models/materials_category/single_material/zero_dimensional/nanoribbon/configuration.py @@ -0,0 +1,449 @@ +# generated by datamodel-codegen: +# filename: materials_category/single_material/zero_dimensional/nanoribbon/configuration.json +# version: 0.25.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional, Union + +from pydantic import BaseModel, Field, RootModel, confloat, conint +from typing_extensions import Literal + + +class AtomicElements(BaseModel): + id: float + value: str + occurrence: Optional[float] = None + """ + Occurrence is for fractional occupations + """ + oxidationState: Optional[float] = None + + +class Label(BaseModel): + id: Optional[float] = None + value: Optional[float] = None + + +class AtomicCoordinate(BaseModel): + id: Optional[float] = None + value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema") + + +class AtomicId(BaseModel): + id: Optional[int] = None + """ + integer id of this entry + """ + + +class BondType(Enum): + single = "single" + double = "double" + triple = "triple" + quadruple = "quadruple" + aromatic = "aromatic" + tautomeric = "tautomeric" + dative = "dative" + other = "other" + + +class BondsSchemaItem(BaseModel): + atomPair: Optional[List[AtomicId]] = Field(None, max_length=2, min_length=2, title="atomic ids") + """ + indices of the two connected atoms + """ + bondType: Optional[BondType] = None + + +class BasisSchema(BaseModel): + elements: List[AtomicElements] + labels: Optional[List[Label]] = None + """ + Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment. + """ + coordinates: List[AtomicCoordinate] + name: Optional[str] = None + units: Optional[str] = None + bonds: Optional[List[BondsSchemaItem]] = Field(None, title="bonds schema") + + +class Name(Enum): + lattice = "lattice" + + +class Units(Enum): + km = "km" + m = "m" + pm = "pm" + nm = "nm" + angstrom = "angstrom" + a_u_ = "a.u." + bohr = "bohr" + fractional = "fractional" + crystal = "crystal" + cartesian = "cartesian" + alat = "alat" + + +class LatticeExplicitUnit(BaseModel): + alat: Optional[float] = 1 + """ + lattice parameter for fractional coordinates + """ + units: Optional[Units] = None + a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema") + + +class LatticeTypeSchema(Enum): + CUB = "CUB" + BCC = "BCC" + FCC = "FCC" + TET = "TET" + MCL = "MCL" + ORC = "ORC" + ORCC = "ORCC" + ORCF = "ORCF" + ORCI = "ORCI" + HEX = "HEX" + BCT = "BCT" + TRI = "TRI" + MCLC = "MCLC" + RHL = "RHL" + + +class Length(Enum): + angstrom = "angstrom" + bohr = "bohr" + + +class Angle(Enum): + degree = "degree" + radian = "radian" + + +class Units76(BaseModel): + length: Optional[Length] = None + angle: Optional[Angle] = None + + +class LatticeSchema(BaseModel): + name: Optional[Name] = None + vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") + type: LatticeTypeSchema = Field(..., title="lattice type schema") + units: Optional[Units76] = None + a: float + """ + length of the first lattice vector + """ + b: float + """ + length of the second lattice vector + """ + c: float + """ + length of the third lattice vector + """ + alpha: float + """ + angle between first and second lattice vector + """ + beta: float + """ + angle between second and third lattice vector + """ + gamma: float + """ + angle between first and third lattice vector + """ + + +class Name126(Enum): + volume = "volume" + + +class Units77(Enum): + angstrom_3 = "angstrom^3" + + +class VolumeSchema(BaseModel): + name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units77] = None + value: float + + +class Name127(Enum): + density = "density" + + +class Units78(Enum): + g_cm_3 = "g/cm^3" + + +class DensitySchema(BaseModel): + name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units78] = None + value: float + + +class Units79(Enum): + angstrom = "angstrom" + + +class ScalarSchema(BaseModel): + units: Optional[Units79] = None + value: float + + +class Name128(Enum): + symmetry = "symmetry" + + +class SymmetrySchema(BaseModel): + pointGroupSymbol: Optional[str] = None + """ + point group symbol in Schoenflies notation + """ + spaceGroupSymbol: Optional[str] = None + """ + space group symbol in Hermann–Mauguin notation + """ + tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + tolerance used for symmetry calculation + """ + name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] + + +class Name129(Enum): + elemental_ratio = "elemental_ratio" + + +class ElementalRatio(BaseModel): + name: Literal["3#-datamodel-code-generator-#-object-#-special-#"] + value: confloat(ge=0.0, le=1.0) + element: Optional[str] = None + """ + the element this ratio is for + """ + + +class Name130(Enum): + p_norm = "p-norm" + + +class PNorm(BaseModel): + name: Literal["4#-datamodel-code-generator-#-object-#-special-#"] + degree: Optional[int] = None + """ + degree of the dimensionality of the norm + """ + value: float + + +class Name131(Enum): + inchi = "inchi" + + +class InChIRepresentationSchema(BaseModel): + name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class Name132(Enum): + inchi_key = "inchi_key" + + +class InChIKeyRepresentationSchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + value: str + + +class DerivedPropertiesSchema( + RootModel[ + Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] + ] +): + root: Union[ + VolumeSchema, + DensitySchema, + SymmetrySchema, + ElementalRatio, + PNorm, + InChIRepresentationSchema, + InChIKeyRepresentationSchema, + ] = Field(..., discriminator="name") + + +class DatabaseSourceSchema(BaseModel): + id: Union[str, float] + """ + ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32 + """ + source: str + """ + Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc. + """ + origin: bool + """ + Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch). + """ + data: Optional[Dict[str, Any]] = None + """ + Original response from external source. + """ + doi: Optional[str] = None + """ + Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506 + """ + url: Optional[str] = None + """ + The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers + """ + + +class FileSourceSchema(BaseModel): + extension: Optional[str] = None + """ + file extension + """ + filename: str + """ + file name without extension + """ + text: str + """ + file content as raw text + """ + hash: str + """ + MD5 hash based on file content + """ + + +class Name133(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class MaterialConsistencyCheckSchema(BaseModel): + name: Name133 + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class MaterialSchema(BaseModel): + formula: Optional[str] = None + """ + reduced chemical formula + """ + unitCellFormula: Optional[str] = None + """ + chemical formula based on the number of atoms of each element in the supercell + """ + basis: BasisSchema = Field(..., title="basis schema") + lattice: LatticeSchema = Field(..., title="lattice schema") + derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema") + external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema") + """ + information about a database source + """ + src: Optional[FileSourceSchema] = Field(None, title="file source schema") + """ + file source with the information inside + """ + scaledHash: Optional[str] = None + """ + Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure). + """ + icsdId: Optional[int] = None + """ + Corresponding ICSD id of the material + """ + isNonPeriodic: Optional[bool] = None + """ + Whether to work in the finite molecular picture (usually with atomic orbital basis) + """ + consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ + name: Optional[str] = None + """ + entity name + """ + isDefault: Optional[bool] = False + """ + Identifies that entity is defaultable + """ + metadata: Optional[Dict[str, Any]] = None + + +class EdgeType(Enum): + zigzag = "zigzag" + armchair = "armchair" + + +class NanoRibbonConfigurationSchema(BaseModel): + material: MaterialSchema = Field(..., title="material schema") + width: conint(ge=1) + """ + The width of the nanoribbon in number of unit cells + """ + length: conint(ge=1) + """ + The length of the nanoribbon in number of unit cells + """ + vacuum_width: Optional[conint(ge=0)] = 3 + """ + The width of the vacuum region in number of unit cells + """ + vacuum_length: Optional[conint(ge=0)] = 0 + """ + The length of the vacuum region in number of unit cells + """ + edge_type: Optional[EdgeType] = "zigzag" + """ + Enum for nanoribbon edge types + """ diff --git a/src/py/mat3ra/esse/models/properties_directory/derived_properties.py b/src/py/mat3ra/esse/models/properties_directory/derived_properties.py index 15f2357b5..b44456b0d 100644 --- a/src/py/mat3ra/esse/models/properties_directory/derived_properties.py +++ b/src/py/mat3ra/esse/models/properties_directory/derived_properties.py @@ -25,30 +25,30 @@ class VolumeSchema(BaseModel): value: float -class Name13(Enum): +class Name193(Enum): density = "density" -class Units14(Enum): +class Units114(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units14] = None + units: Optional[Units114] = None value: float -class Units15(Enum): +class Units115(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units15] = None + units: Optional[Units115] = None value: float -class Name14(Enum): +class Name194(Enum): symmetry = "symmetry" @@ -68,7 +68,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name15(Enum): +class Name195(Enum): elemental_ratio = "elemental_ratio" @@ -81,7 +81,7 @@ class ElementalRatio(BaseModel): """ -class Name16(Enum): +class Name196(Enum): p_norm = "p-norm" @@ -94,7 +94,7 @@ class PNorm(BaseModel): value: float -class Name17(Enum): +class Name197(Enum): inchi = "inchi" @@ -103,7 +103,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name18(Enum): +class Name198(Enum): inchi_key = "inchi_key" @@ -112,7 +112,7 @@ class InChIKeyRepresentationSchema(BaseModel): value: str -class DerivedPropertiesSchema1( +class DerivedPropertiesSchema( RootModel[ Union[ VolumeSchema, @@ -136,5 +136,5 @@ class DerivedPropertiesSchema1( ] = Field(..., discriminator="name") -class DerivedPropertiesSchema(RootModel[List[DerivedPropertiesSchema1]]): - root: List[DerivedPropertiesSchema1] = Field(..., title="derived properties schema") +class DerivedPropertiesSchema20(RootModel[List[DerivedPropertiesSchema]]): + root: List[DerivedPropertiesSchema] = Field(..., title="derived properties schema") diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py index d5501a1df..0e22c254c 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py @@ -39,11 +39,11 @@ class AxisSchema(BaseModel): """ -class Label1(Enum): +class Label2(Enum): energy = "energy" -class Units4(Enum): +class Units9(Enum): kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -54,11 +54,11 @@ class Units4(Enum): class AxisSchema3(BaseModel): - label: Label1 + label: Label2 """ label of an axis object """ - units: Optional[Units4] = None + units: Optional[Units9] = None """ units for an axis """ diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_structure.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_structure.py index dd9b2cb57..44db708e0 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_structure.py @@ -39,11 +39,11 @@ class AxisSchema(BaseModel): """ -class Label3(Enum): +class Label4(Enum): energy = "energy" -class Units8(Enum): +class Units13(Enum): kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -54,11 +54,11 @@ class Units8(Enum): class AxisSchema6(BaseModel): - label: Label3 + label: Label4 """ label of an axis object """ - units: Optional[Units8] = None + units: Optional[Units13] = None """ units for an axis """ diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py index 0298ccd0d..b894631d7 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py @@ -25,7 +25,7 @@ class AxisSchema(BaseModel): """ -class Label6(Enum): +class Label9(Enum): charge_density = "charge density" @@ -34,7 +34,7 @@ class Units(Enum): class AxisSchema8(BaseModel): - label: Label6 + label: Label9 """ label of an axis object """ diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py index 7691654e7..1d2905b41 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py @@ -35,20 +35,20 @@ class AxisSchema(BaseModel): """ -class Label8(Enum): +class Label28(Enum): density_of_states = "density of states" -class Units12(Enum): +class Units112(Enum): states_unitcell = "states/unitcell" class AxisSchema10(BaseModel): - label: Label8 + label: Label28 """ label of an axis object """ - units: Optional[Units12] = None + units: Optional[Units112] = None """ units for an axis """ diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py index f559cd53f..ccaf30bb8 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py @@ -39,22 +39,22 @@ class AxisSchema(BaseModel): """ -class Label11(Enum): +class Label33(Enum): frequency = "frequency" -class Units46(Enum): +class Units156(Enum): cm_1 = "cm-1" THz = "THz" meV = "meV" class AxisSchema12(BaseModel): - label: Label11 + label: Label33 """ label of an axis object """ - units: Optional[Units46] = None + units: Optional[Units156] = None """ units for an axis """ diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py index 17ba46be2..d900db997 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py @@ -31,22 +31,22 @@ class AxisSchema(BaseModel): """ -class Label13(Enum): +class Label35(Enum): Phonon_DOS = "Phonon DOS" -class Units48(Enum): +class Units158(Enum): states_cm_1 = "states/cm-1" states_THz = "states/THz" states_meV = "states/meV" class AxisSchema14(BaseModel): - label: Label13 + label: Label35 """ label of an axis object """ - units: Optional[Units48] = None + units: Optional[Units158] = None """ units for an axis """ diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py index 94a082fd4..8d074381b 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py @@ -25,7 +25,7 @@ class AxisSchema(BaseModel): """ -class Label15(Enum): +class Label38(Enum): energy = "energy" @@ -40,7 +40,7 @@ class Units(Enum): class AxisSchema16(BaseModel): - label: Label15 + label: Label38 """ label of an axis object """ diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py index cc3ace6af..25d6dcccd 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py @@ -25,7 +25,7 @@ class AxisSchema(BaseModel): """ -class Label17(Enum): +class Label40(Enum): energy = "energy" @@ -40,7 +40,7 @@ class Units(Enum): class AxisSchema18(BaseModel): - label: Label17 + label: Label40 """ label of an axis object """ diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py index 09bdf0dae..5cd46b7b9 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py @@ -19,115 +19,115 @@ class ScalarSchema(BaseModel): value: float -class Name77(Enum): +class Name356(Enum): harris_foulkes = "harris_foulkes" -class ScalarSchema6(BaseModel): - name: Optional[Name77] = None +class ScalarSchema37(BaseModel): + name: Optional[Name356] = None value: float -class Name78(Enum): +class Name357(Enum): one_electron = "one_electron" -class ScalarSchema7(BaseModel): - name: Optional[Name78] = None +class ScalarSchema38(BaseModel): + name: Optional[Name357] = None value: float -class Name79(Enum): +class Name358(Enum): hartree = "hartree" -class ScalarSchema8(BaseModel): - name: Optional[Name79] = None +class ScalarSchema39(BaseModel): + name: Optional[Name358] = None value: float -class Name80(Enum): +class Name359(Enum): exchange = "exchange" -class ScalarSchema9(BaseModel): - name: Optional[Name80] = None +class ScalarSchema40(BaseModel): + name: Optional[Name359] = None value: float -class Name81(Enum): +class Name360(Enum): exchange_correlation = "exchange_correlation" -class ScalarSchema10(BaseModel): - name: Optional[Name81] = None +class ScalarSchema41(BaseModel): + name: Optional[Name360] = None value: float -class Name82(Enum): +class Name361(Enum): ewald = "ewald" -class ScalarSchema11(BaseModel): - name: Optional[Name82] = None +class ScalarSchema42(BaseModel): + name: Optional[Name361] = None value: float -class Name83(Enum): +class Name362(Enum): alphaZ = "alphaZ" -class ScalarSchema12(BaseModel): - name: Optional[Name83] = None +class ScalarSchema43(BaseModel): + name: Optional[Name362] = None value: float -class Name84(Enum): +class Name363(Enum): atomic_energy = "atomic_energy" -class ScalarSchema13(BaseModel): - name: Optional[Name84] = None +class ScalarSchema44(BaseModel): + name: Optional[Name363] = None value: float -class Name85(Enum): +class Name364(Enum): eigenvalues = "eigenvalues" -class ScalarSchema14(BaseModel): - name: Optional[Name85] = None +class ScalarSchema45(BaseModel): + name: Optional[Name364] = None value: float -class Name86(Enum): +class Name365(Enum): PAW_double_counting_correction_2 = "PAW_double-counting_correction_2" -class ScalarSchema15(BaseModel): - name: Optional[Name86] = None +class ScalarSchema46(BaseModel): + name: Optional[Name365] = None value: float -class Name87(Enum): +class Name366(Enum): PAW_double_counting_correction_3 = "PAW_double-counting_correction_3" -class ScalarSchema16(BaseModel): - name: Optional[Name87] = None +class ScalarSchema47(BaseModel): + name: Optional[Name366] = None value: float -class Name88(Enum): +class Name367(Enum): hartree_fock = "hartree_fock" -class ScalarSchema17(BaseModel): - name: Optional[Name88] = None +class ScalarSchema48(BaseModel): + name: Optional[Name367] = None value: float -class Name89(Enum): +class Name368(Enum): total_energy_contributions = "total_energy_contributions" @@ -146,53 +146,53 @@ class TotalEnergyContributionsSchema(BaseModel): """ product of temperature and configurational entropy """ - harrisFoulkes: Optional[ScalarSchema6] = Field(None, title="scalar schema") + harrisFoulkes: Optional[ScalarSchema37] = Field(None, title="scalar schema") """ non self-consitent energy based on an input charge density """ - oneElectron: Optional[ScalarSchema7] = Field(None, title="scalar schema") + oneElectron: Optional[ScalarSchema38] = Field(None, title="scalar schema") """ kinetic + pseudopotential energy """ - hartree: Optional[ScalarSchema8] = Field(None, title="scalar schema") + hartree: Optional[ScalarSchema39] = Field(None, title="scalar schema") """ energy due to coulomb potential """ - exchange: Optional[ScalarSchema9] = Field(None, title="scalar schema") + exchange: Optional[ScalarSchema40] = Field(None, title="scalar schema") """ exchange energy """ - exchangeCorrelation: Optional[ScalarSchema10] = Field(None, title="scalar schema") + exchangeCorrelation: Optional[ScalarSchema41] = Field(None, title="scalar schema") """ exchange and correlation energy per particle """ - ewald: Optional[ScalarSchema11] = Field(None, title="scalar schema") + ewald: Optional[ScalarSchema42] = Field(None, title="scalar schema") """ summation of interaction energies at long length scales due to coloumbic interactions """ - alphaZ: Optional[ScalarSchema12] = Field(None, title="scalar schema") + alphaZ: Optional[ScalarSchema43] = Field(None, title="scalar schema") """ divergent electrostatic ion interaction in compensating electron gas """ - atomicEnergy: Optional[ScalarSchema13] = Field(None, title="scalar schema") + atomicEnergy: Optional[ScalarSchema44] = Field(None, title="scalar schema") """ kinetic energy of wavefunctions in the atomic limit """ - eigenvalues: Optional[ScalarSchema14] = Field(None, title="scalar schema") + eigenvalues: Optional[ScalarSchema45] = Field(None, title="scalar schema") """ sum of one electron energies of kinetic, electrostatic, and exchange correlation """ - PAWDoubleCounting2: Optional[ScalarSchema15] = Field(None, title="scalar schema") + PAWDoubleCounting2: Optional[ScalarSchema46] = Field(None, title="scalar schema") """ double counting correction 2 """ - PAWDoubleCounting3: Optional[ScalarSchema16] = Field(None, title="scalar schema") + PAWDoubleCounting3: Optional[ScalarSchema47] = Field(None, title="scalar schema") """ double counting correction 3 """ - hartreeFock: Optional[ScalarSchema17] = Field(None, title="scalar schema") + hartreeFock: Optional[ScalarSchema48] = Field(None, title="scalar schema") """ hartree-fock contribution """ - name: Optional[Name89] = None + name: Optional[Name368] = None units: Optional[Units] = None diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py index d991cd6df..942aafc80 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py @@ -32,13 +32,13 @@ class AxisSchema(BaseModel): """ -class Label19(Enum): +class Label50(Enum): Intensity = "Intensity" Absorbance = "Absorbance" Absorption_coefficient = "Absorption coefficient" -class Units65(Enum): +class Units220(Enum): field_debye_angstrom__2 = "(debye/angstrom)^2" km_mol = "km/mol" m_mol = "m/mol" @@ -46,11 +46,11 @@ class Units65(Enum): class AxisSchema20(BaseModel): - label: Label19 + label: Label50 """ label of an axis object """ - units: Optional[Units65] = None + units: Optional[Units220] = None """ units for an axis """ diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/electron_affinity.py b/src/py/mat3ra/esse/models/properties_directory/scalar/electron_affinity.py index 942dc2cd5..15b8fc36a 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/electron_affinity.py @@ -24,11 +24,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units17(Enum): +class Units117(Enum): eV_A_2 = "eV/A^2" class ElectronAffinitySchema(BaseModel): name: Name - units: Union[Units, Units17] + units: Union[Units, Units117] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/fermi_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/fermi_energy.py index d9e665701..0c685f3b7 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/fermi_energy.py @@ -24,11 +24,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units24(Enum): +class Units124(Enum): eV_A_2 = "eV/A^2" class FermiEnergySchema(BaseModel): name: Name - units: Union[Units, Units24] + units: Union[Units, Units124] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/formation_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/formation_energy.py index d5f08baec..5586ef9a0 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/formation_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/formation_energy.py @@ -24,11 +24,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units26(Enum): +class Units126(Enum): eV_A_2 = "eV/A^2" class FormationEnergySchema(BaseModel): name: Name - units: Union[Units, Units26] + units: Union[Units, Units126] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/ionization_potential.py b/src/py/mat3ra/esse/models/properties_directory/scalar/ionization_potential.py index 8e6ff8996..292d4f3be 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/ionization_potential.py @@ -24,11 +24,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units34(Enum): +class Units134(Enum): eV_A_2 = "eV/A^2" class IonizationPotentialSchema(BaseModel): name: Name - units: Union[Units, Units34] + units: Union[Units, Units134] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py b/src/py/mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py index 5287fc879..d5baa8bae 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py @@ -24,11 +24,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units52(Enum): +class Units167(Enum): eV_A_2 = "eV/A^2" class ReactionEnergyBarrierSchema(BaseModel): name: Name - units: Union[Units, Units52] + units: Union[Units, Units167] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/surface_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/surface_energy.py index 7011a3f91..fa13918c0 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/surface_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/surface_energy.py @@ -24,11 +24,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units56(Enum): +class Units196(Enum): eV_A_2 = "eV/A^2" class SurfaceEnergySchema(BaseModel): name: Name - units: Union[Units, Units56] + units: Union[Units, Units196] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/total_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/total_energy.py index 92a67d311..9c6d2bd13 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/total_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/total_energy.py @@ -24,11 +24,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units59(Enum): +class Units214(Enum): eV_A_2 = "eV/A^2" class TotalEnergySchema(BaseModel): name: Name - units: Union[Units, Units59] + units: Union[Units, Units214] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py b/src/py/mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py index 4df8ce0f6..d0243ac98 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py @@ -24,11 +24,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units63(Enum): +class Units218(Enum): eV_A_2 = "eV/A^2" class ValenceBandOffsetSchema(BaseModel): name: Name - units: Union[Units, Units63] + units: Union[Units, Units218] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py index 667cf9fcf..276b52a3d 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py @@ -24,11 +24,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units68(Enum): +class Units223(Enum): eV_A_2 = "eV/A^2" class ZeroPointEnergySchema(BaseModel): name: Name - units: Union[Units, Units68] + units: Union[Units, Units223] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/lattice/__init__.py b/src/py/mat3ra/esse/models/properties_directory/structural/lattice/__init__.py index e1f469da8..f17d26098 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/lattice/__init__.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/lattice/__init__.py @@ -66,7 +66,7 @@ class Angle(Enum): radian = "radian" -class Units36(BaseModel): +class Units141(BaseModel): length: Optional[Length] = None angle: Optional[Angle] = None @@ -75,7 +75,7 @@ class LatticeSchema(BaseModel): name: Optional[Name] = None vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit") type: LatticeTypeSchema = Field(..., title="lattice type schema") - units: Optional[Units36] = None + units: Optional[Units141] = None a: float """ length of the first lattice vector diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/molecular_pattern.py b/src/py/mat3ra/esse/models/properties_directory/structural/molecular_pattern.py index 072bc06a0..6b5c01066 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/molecular_pattern.py @@ -37,12 +37,12 @@ class FunctionalGroupPatternSchema(BaseModel): """ -class Name57(Enum): +class Name246(Enum): ring = "ring" class RingPatternSchema(BaseModel): - name: Optional[Name57] = None + name: Optional[Name246] = None atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids") """ array of objects containing integer id each @@ -50,12 +50,12 @@ class RingPatternSchema(BaseModel): isAromatic: Optional[bool] = None -class Name58(Enum): +class Name247(Enum): special_bond = "special_bond" class SpecialBondPatternSchema(BaseModel): - name: Optional[Name58] = None + name: Optional[Name247] = None atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids") """ array of objects containing integer id each diff --git a/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py b/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py index a20fdff2b..8d85ff7fb 100644 --- a/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +++ b/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py @@ -18,14 +18,14 @@ class Units(Enum): eV = "eV" -class Units31(Enum): +class Units131(Enum): eV = "eV" rydberg = "rydberg" hartree = "hartree" class Electronic(BaseModel): - units: Optional[Units31] = None + units: Optional[Units131] = None """ units for force tolerance """ diff --git a/src/py/mat3ra/esse/models/reusable/material/slab/miller_indices.py b/src/py/mat3ra/esse/models/reusable/material/slab/miller_indices.py index 5a83fa4de..fcf109c0e 100644 --- a/src/py/mat3ra/esse/models/reusable/material/slab/miller_indices.py +++ b/src/py/mat3ra/esse/models/reusable/material/slab/miller_indices.py @@ -10,7 +10,7 @@ class ESSE(RootModel[Union[List[float], List[bool]]]): - root: Union[List[float], List[bool]] = Field(..., title="Miller Indices") + root: Union[List[float], List[bool]] = Field(..., title="Miller Indices Schema") """ Miller indices for crystallographic plane designation """ diff --git a/src/py/mat3ra/esse/models/reusable/material/slab/repetitions.py b/src/py/mat3ra/esse/models/reusable/material/slab/repetitions.py index 96528f8af..cfa328d50 100644 --- a/src/py/mat3ra/esse/models/reusable/material/slab/repetitions.py +++ b/src/py/mat3ra/esse/models/reusable/material/slab/repetitions.py @@ -9,12 +9,14 @@ from pydantic import Field, RootModel, conint -class CrystalRepetition(RootModel[conint(ge=1)]): +class CrystalRepetitionsSchemaItem(RootModel[conint(ge=1)]): root: conint(ge=1) -class CrystalRepetitions(RootModel[List[CrystalRepetition]]): - root: List[CrystalRepetition] = Field(..., max_length=3, min_length=3, title="Crystal Repetitions") +class CrystalRepetitionsSchema(RootModel[List[CrystalRepetitionsSchemaItem]]): + root: List[CrystalRepetitionsSchemaItem] = Field( + ..., max_length=3, min_length=3, title="Crystal Repetitions Schema" + ) """ Number of unit cells to repeat in each direction for a crystal structure """ diff --git a/src/py/mat3ra/esse/models/reusable/material/slab/termination.py b/src/py/mat3ra/esse/models/reusable/material/slab/termination.py index fa8742cd8..7fe1b7a2c 100644 --- a/src/py/mat3ra/esse/models/reusable/material/slab/termination.py +++ b/src/py/mat3ra/esse/models/reusable/material/slab/termination.py @@ -7,7 +7,7 @@ from pydantic import BaseModel, Field -class Termination(BaseModel): +class TerminationSchema(BaseModel): chemical_elements: str = Field(..., title="Chemical Elements") """ Chemical elements at the termination diff --git a/src/py/mat3ra/esse/models/reusable/material/slab/thickness.py b/src/py/mat3ra/esse/models/reusable/material/slab/thickness.py index 5d5765546..8129d673f 100644 --- a/src/py/mat3ra/esse/models/reusable/material/slab/thickness.py +++ b/src/py/mat3ra/esse/models/reusable/material/slab/thickness.py @@ -7,8 +7,8 @@ from pydantic import Field, RootModel, conint -class Thickness(RootModel[conint(ge=1)]): - root: conint(ge=1) = Field(..., title="Thickness") +class ThicknessSchema(RootModel[conint(ge=1)]): + root: conint(ge=1) = Field(..., title="Thickness Schema") """ Number of atomic layers in a structural component """ diff --git a/src/py/mat3ra/esse/models/reusable/material/slab/vacuum.py b/src/py/mat3ra/esse/models/reusable/material/slab/vacuum.py index dfb12872f..5caab7f7e 100644 --- a/src/py/mat3ra/esse/models/reusable/material/slab/vacuum.py +++ b/src/py/mat3ra/esse/models/reusable/material/slab/vacuum.py @@ -7,8 +7,8 @@ from pydantic import Field, RootModel, confloat -class Vacuum(RootModel[confloat(ge=0.0)]): - root: confloat(ge=0.0) = Field(..., title="Vacuum") +class VacuumSchema(RootModel[confloat(ge=0.0)]): + root: confloat(ge=0.0) = Field(..., title="Vacuum Schema") """ Vacuum thickness in Angstroms """ diff --git a/src/py/mat3ra/esse/models/reusable/material/supercell_matrix_2d.py b/src/py/mat3ra/esse/models/reusable/material/supercell_matrix_2d.py index d1499237a..4f39edadf 100644 --- a/src/py/mat3ra/esse/models/reusable/material/supercell_matrix_2d.py +++ b/src/py/mat3ra/esse/models/reusable/material/supercell_matrix_2d.py @@ -9,12 +9,12 @@ from pydantic import Field, RootModel -class SupercellMatrix2DItem(RootModel[List[Any]]): +class SupercellMatrix2DSchemaItem(RootModel[List[Any]]): root: List[Any] -class SupercellMatrix2D(RootModel[List[SupercellMatrix2DItem]]): - root: List[SupercellMatrix2DItem] = Field(..., max_length=2, min_length=2, title="Supercell Matrix 2D") +class SupercellMatrix2DSchema(RootModel[List[SupercellMatrix2DSchemaItem]]): + root: List[SupercellMatrix2DSchemaItem] = Field(..., max_length=2, min_length=2, title="Supercell Matrix 2D Schema") """ Supercell matrix for xy plane transformations """ diff --git a/src/py/mat3ra/esse/models/reusable/material/supercell_matrix_3d.py b/src/py/mat3ra/esse/models/reusable/material/supercell_matrix_3d.py index 601fd4035..bc4d90e6e 100644 --- a/src/py/mat3ra/esse/models/reusable/material/supercell_matrix_3d.py +++ b/src/py/mat3ra/esse/models/reusable/material/supercell_matrix_3d.py @@ -9,12 +9,12 @@ from pydantic import Field, RootModel -class SupercellMatrix3DItem(RootModel[List[Any]]): +class SupercellMatrix3DSchemaItem(RootModel[List[Any]]): root: List[Any] -class SupercellMatrix3D(RootModel[List[SupercellMatrix3DItem]]): - root: List[SupercellMatrix3DItem] = Field(..., max_length=3, min_length=3, title="Supercell Matrix 3D") +class SupercellMatrix3DSchema(RootModel[List[SupercellMatrix3DSchemaItem]]): + root: List[SupercellMatrix3DSchemaItem] = Field(..., max_length=3, min_length=3, title="Supercell Matrix 3D Schema") """ 3x3 matrix of integers for transforming a unit cell into a supercell """ From 7ff6d449d69fb0d9df33a5935af190f6be54d770 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Sat, 29 Mar 2025 15:41:24 -0700 Subject: [PATCH 23/25] update: add default to basis --- schema/properties_directory/structural/basis.json | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/schema/properties_directory/structural/basis.json b/schema/properties_directory/structural/basis.json index 9a2608695..161ce0776 100644 --- a/schema/properties_directory/structural/basis.json +++ b/schema/properties_directory/structural/basis.json @@ -34,7 +34,12 @@ "type": "string" }, "units": { - "type": "string" + "type": "string", + "enum": [ + "crystal", + "cartesian" + ], + "default": "crystal" }, "bonds": { "$ref": "basis/bonds.json" From 67d1b57c44edd7c0a8094d0c3d152b141df71670 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Sat, 29 Mar 2025 15:55:02 -0700 Subject: [PATCH 24/25] chore: update gitignore --- .gitignore | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index 4cd289d62..3661911d4 100644 --- a/.gitignore +++ b/.gitignore @@ -4,7 +4,7 @@ Vagrantfile htmlcov_* coverage_*.xml -venv*/ +.venv*/ .coverage *.gem @@ -63,3 +63,5 @@ schema.js site src/js/types.ts + +.python-version From fa428461e613ac3e596c487f3e7bc5e5712598c0 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Tue, 1 Apr 2025 17:14:58 -0700 Subject: [PATCH 25/25] update: add a title for lattice units --- .../properties_directory/structural/lattice/lattice_bravais.json | 1 + 1 file changed, 1 insertion(+) diff --git a/schema/properties_directory/structural/lattice/lattice_bravais.json b/schema/properties_directory/structural/lattice/lattice_bravais.json index e2a4c6203..f687dea5e 100644 --- a/schema/properties_directory/structural/lattice/lattice_bravais.json +++ b/schema/properties_directory/structural/lattice/lattice_bravais.json @@ -14,6 +14,7 @@ "$ref": "type_enum.json" }, "units": { + "title": "Lattice units", "type": "object", "properties": { "length": {